source: Tutorials/SimpleMagnetic/Simple Magnetic.htm @ 3540

Last change on this file since 3540 was 3484, checked in by vondreele, 4 years ago
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416  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
417  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
418  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
419  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
420  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
421  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
422  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
423  <w:LsdException Locked="false" Priority="34" QFormat="true"
424   Name="List Paragraph"/>
425  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
426  <w:LsdException Locked="false" Priority="30" QFormat="true"
427   Name="Intense Quote"/>
428  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
429  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
430  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
431  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
432  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
433  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
434  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
435  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
436  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
437  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
438  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
439  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
440  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
441  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
442  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
443  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
444  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
445  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
446  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
447  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
448  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
449  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
450  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
451  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
452  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
453  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
454  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
455  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
456  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
457  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
458  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
459  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
460  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
461  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
462  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
463  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
464  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
465  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
466  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
467  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
468  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
469  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
470  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
471  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
472  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
473  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
474  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
475  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
476  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
477  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
478  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
479  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
480  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
481  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
482  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
483  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
484  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
485  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
486  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
487  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
488  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
489  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
490  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
491  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
492  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
493  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
494  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
495  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
496  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
497  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
498  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
499  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
500  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
501  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
502  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
503  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
504  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
505  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
506  <w:LsdException Locked="false" Priority="19" QFormat="true"
507   Name="Subtle Emphasis"/>
508  <w:LsdException Locked="false" Priority="21" QFormat="true"
509   Name="Intense Emphasis"/>
510  <w:LsdException Locked="false" Priority="31" QFormat="true"
511   Name="Subtle Reference"/>
512  <w:LsdException Locked="false" Priority="32" QFormat="true"
513   Name="Intense Reference"/>
514  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
515  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
516   UnhideWhenUsed="true" Name="Bibliography"/>
517  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
518   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
519  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
520  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
521  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
522  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
523  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
524  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
525  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
526  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
527  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
528  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
529  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
530  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
531  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
532  <w:LsdException Locked="false" Priority="46"
533   Name="Grid Table 1 Light Accent 1"/>
534  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
535  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
536  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
537  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
538  <w:LsdException Locked="false" Priority="51"
539   Name="Grid Table 6 Colorful Accent 1"/>
540  <w:LsdException Locked="false" Priority="52"
541   Name="Grid Table 7 Colorful Accent 1"/>
542  <w:LsdException Locked="false" Priority="46"
543   Name="Grid Table 1 Light Accent 2"/>
544  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
545  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
546  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
547  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
548  <w:LsdException Locked="false" Priority="51"
549   Name="Grid Table 6 Colorful Accent 2"/>
550  <w:LsdException Locked="false" Priority="52"
551   Name="Grid Table 7 Colorful Accent 2"/>
552  <w:LsdException Locked="false" Priority="46"
553   Name="Grid Table 1 Light Accent 3"/>
554  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
555  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
556  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
557  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
558  <w:LsdException Locked="false" Priority="51"
559   Name="Grid Table 6 Colorful Accent 3"/>
560  <w:LsdException Locked="false" Priority="52"
561   Name="Grid Table 7 Colorful Accent 3"/>
562  <w:LsdException Locked="false" Priority="46"
563   Name="Grid Table 1 Light Accent 4"/>
564  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
565  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
566  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
567  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
568  <w:LsdException Locked="false" Priority="51"
569   Name="Grid Table 6 Colorful Accent 4"/>
570  <w:LsdException Locked="false" Priority="52"
571   Name="Grid Table 7 Colorful Accent 4"/>
572  <w:LsdException Locked="false" Priority="46"
573   Name="Grid Table 1 Light Accent 5"/>
574  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
575  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
576  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
577  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
578  <w:LsdException Locked="false" Priority="51"
579   Name="Grid Table 6 Colorful Accent 5"/>
580  <w:LsdException Locked="false" Priority="52"
581   Name="Grid Table 7 Colorful Accent 5"/>
582  <w:LsdException Locked="false" Priority="46"
583   Name="Grid Table 1 Light Accent 6"/>
584  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
585  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
586  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
587  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
588  <w:LsdException Locked="false" Priority="51"
589   Name="Grid Table 6 Colorful Accent 6"/>
590  <w:LsdException Locked="false" Priority="52"
591   Name="Grid Table 7 Colorful Accent 6"/>
592  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
593  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
594  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
595  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
596  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
597  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
598  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
599  <w:LsdException Locked="false" Priority="46"
600   Name="List Table 1 Light Accent 1"/>
601  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
602  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
603  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
604  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
605  <w:LsdException Locked="false" Priority="51"
606   Name="List Table 6 Colorful Accent 1"/>
607  <w:LsdException Locked="false" Priority="52"
608   Name="List Table 7 Colorful Accent 1"/>
609  <w:LsdException Locked="false" Priority="46"
610   Name="List Table 1 Light Accent 2"/>
611  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
612  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
613  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
614  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
615  <w:LsdException Locked="false" Priority="51"
616   Name="List Table 6 Colorful Accent 2"/>
617  <w:LsdException Locked="false" Priority="52"
618   Name="List Table 7 Colorful Accent 2"/>
619  <w:LsdException Locked="false" Priority="46"
620   Name="List Table 1 Light Accent 3"/>
621  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
622  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
623  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
624  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
625  <w:LsdException Locked="false" Priority="51"
626   Name="List Table 6 Colorful Accent 3"/>
627  <w:LsdException Locked="false" Priority="52"
628   Name="List Table 7 Colorful Accent 3"/>
629  <w:LsdException Locked="false" Priority="46"
630   Name="List Table 1 Light Accent 4"/>
631  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
632  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
633  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
634  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
635  <w:LsdException Locked="false" Priority="51"
636   Name="List Table 6 Colorful Accent 4"/>
637  <w:LsdException Locked="false" Priority="52"
638   Name="List Table 7 Colorful Accent 4"/>
639  <w:LsdException Locked="false" Priority="46"
640   Name="List Table 1 Light Accent 5"/>
641  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
642  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
643  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
644  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
645  <w:LsdException Locked="false" Priority="51"
646   Name="List Table 6 Colorful Accent 5"/>
647  <w:LsdException Locked="false" Priority="52"
648   Name="List Table 7 Colorful Accent 5"/>
649  <w:LsdException Locked="false" Priority="46"
650   Name="List Table 1 Light Accent 6"/>
651  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
652  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
653  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
654  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
655  <w:LsdException Locked="false" Priority="51"
656   Name="List Table 6 Colorful Accent 6"/>
657  <w:LsdException Locked="false" Priority="52"
658   Name="List Table 7 Colorful Accent 6"/>
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786        margin-right:0in;
787        mso-margin-bottom-alt:auto;
788        margin-left:0in;
789        mso-pagination:widow-orphan;
790        mso-outline-level:5;
791        font-size:12.0pt;
792        font-family:"Times New Roman",serif;
793        mso-fareast-font-family:"Times New Roman";
794        mso-fareast-theme-font:minor-fareast;
795        color:#4F4FFF;
796        font-weight:bold;}
797p.MsoTitle, li.MsoTitle, div.MsoTitle
798        {mso-style-noshow:yes;
799        mso-style-priority:10;
800        mso-style-unhide:no;
801        mso-style-qformat:yes;
802        mso-style-link:"Title Char";
803        mso-style-next:Normal;
804        margin-top:0in;
805        margin-right:0in;
806        margin-bottom:15.0pt;
807        margin-left:0in;
808        mso-add-space:auto;
809        mso-pagination:widow-orphan;
810        border:none;
811        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
812        mso-border-bottom-themecolor:accent1;
813        padding:0in;
814        mso-padding-alt:0in 0in 4.0pt 0in;
815        font-size:26.0pt;
816        font-family:"Calibri Light",sans-serif;
817        mso-ascii-font-family:"Calibri Light";
818        mso-ascii-theme-font:major-latin;
819        mso-fareast-font-family:"Times New Roman";
820        mso-fareast-theme-font:major-fareast;
821        mso-hansi-font-family:"Calibri Light";
822        mso-hansi-theme-font:major-latin;
823        mso-bidi-font-family:"Times New Roman";
824        mso-bidi-theme-font:major-bidi;
825        color:#323E4F;
826        mso-themecolor:text2;
827        mso-themeshade:191;
828        letter-spacing:.25pt;
829        mso-font-kerning:14.0pt;}
830p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
831        {mso-style-noshow:yes;
832        mso-style-priority:10;
833        mso-style-unhide:no;
834        mso-style-qformat:yes;
835        mso-style-link:"Title Char";
836        mso-style-next:Normal;
837        mso-style-type:export-only;
838        margin:0in;
839        margin-bottom:.0001pt;
840        mso-add-space:auto;
841        mso-pagination:widow-orphan;
842        border:none;
843        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
844        mso-border-bottom-themecolor:accent1;
845        padding:0in;
846        mso-padding-alt:0in 0in 4.0pt 0in;
847        font-size:26.0pt;
848        font-family:"Calibri Light",sans-serif;
849        mso-ascii-font-family:"Calibri Light";
850        mso-ascii-theme-font:major-latin;
851        mso-fareast-font-family:"Times New Roman";
852        mso-fareast-theme-font:major-fareast;
853        mso-hansi-font-family:"Calibri Light";
854        mso-hansi-theme-font:major-latin;
855        mso-bidi-font-family:"Times New Roman";
856        mso-bidi-theme-font:major-bidi;
857        color:#323E4F;
858        mso-themecolor:text2;
859        mso-themeshade:191;
860        letter-spacing:.25pt;
861        mso-font-kerning:14.0pt;}
862p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
863        {mso-style-noshow:yes;
864        mso-style-priority:10;
865        mso-style-unhide:no;
866        mso-style-qformat:yes;
867        mso-style-link:"Title Char";
868        mso-style-next:Normal;
869        mso-style-type:export-only;
870        margin:0in;
871        margin-bottom:.0001pt;
872        mso-add-space:auto;
873        mso-pagination:widow-orphan;
874        border:none;
875        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
876        mso-border-bottom-themecolor:accent1;
877        padding:0in;
878        mso-padding-alt:0in 0in 4.0pt 0in;
879        font-size:26.0pt;
880        font-family:"Calibri Light",sans-serif;
881        mso-ascii-font-family:"Calibri Light";
882        mso-ascii-theme-font:major-latin;
883        mso-fareast-font-family:"Times New Roman";
884        mso-fareast-theme-font:major-fareast;
885        mso-hansi-font-family:"Calibri Light";
886        mso-hansi-theme-font:major-latin;
887        mso-bidi-font-family:"Times New Roman";
888        mso-bidi-theme-font:major-bidi;
889        color:#323E4F;
890        mso-themecolor:text2;
891        mso-themeshade:191;
892        letter-spacing:.25pt;
893        mso-font-kerning:14.0pt;}
894p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
895        {mso-style-noshow:yes;
896        mso-style-priority:10;
897        mso-style-unhide:no;
898        mso-style-qformat:yes;
899        mso-style-link:"Title Char";
900        mso-style-next:Normal;
901        mso-style-type:export-only;
902        margin-top:0in;
903        margin-right:0in;
904        margin-bottom:15.0pt;
905        margin-left:0in;
906        mso-add-space:auto;
907        mso-pagination:widow-orphan;
908        border:none;
909        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
910        mso-border-bottom-themecolor:accent1;
911        padding:0in;
912        mso-padding-alt:0in 0in 4.0pt 0in;
913        font-size:26.0pt;
914        font-family:"Calibri Light",sans-serif;
915        mso-ascii-font-family:"Calibri Light";
916        mso-ascii-theme-font:major-latin;
917        mso-fareast-font-family:"Times New Roman";
918        mso-fareast-theme-font:major-fareast;
919        mso-hansi-font-family:"Calibri Light";
920        mso-hansi-theme-font:major-latin;
921        mso-bidi-font-family:"Times New Roman";
922        mso-bidi-theme-font:major-bidi;
923        color:#323E4F;
924        mso-themecolor:text2;
925        mso-themeshade:191;
926        letter-spacing:.25pt;
927        mso-font-kerning:14.0pt;}
928a:link, span.MsoHyperlink
929        {mso-style-noshow:yes;
930        mso-style-priority:99;
931        color:blue;
932        text-decoration:underline;
933        text-underline:single;}
934a:visited, span.MsoHyperlinkFollowed
935        {mso-style-noshow:yes;
936        mso-style-priority:99;
937        color:purple;
938        text-decoration:underline;
939        text-underline:single;}
940p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
941        {mso-style-noshow:yes;
942        mso-style-priority:99;
943        mso-style-link:"Document Map Char";
944        margin:0in;
945        margin-bottom:.0001pt;
946        mso-pagination:widow-orphan;
947        font-size:8.0pt;
948        font-family:"Tahoma",sans-serif;
949        mso-fareast-font-family:"Times New Roman";
950        mso-fareast-theme-font:minor-fareast;}
951p
952        {mso-style-noshow:yes;
953        mso-style-priority:99;
954        mso-margin-top-alt:auto;
955        margin-right:0in;
956        mso-margin-bottom-alt:auto;
957        margin-left:0in;
958        mso-pagination:widow-orphan;
959        font-size:12.0pt;
960        font-family:"Times New Roman",serif;
961        mso-fareast-font-family:"Times New Roman";
962        mso-fareast-theme-font:minor-fareast;}
963pre
964        {mso-style-noshow:yes;
965        mso-style-priority:99;
966        mso-style-link:"HTML Preformatted Char";
967        margin:0in;
968        margin-bottom:.0001pt;
969        mso-pagination:widow-orphan;
970        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
971        font-size:10.0pt;
972        font-family:"Courier New";
973        mso-fareast-font-family:"Times New Roman";}
974p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
975        {mso-style-noshow:yes;
976        mso-style-priority:99;
977        mso-style-link:"Balloon Text Char";
978        margin:0in;
979        margin-bottom:.0001pt;
980        mso-pagination:widow-orphan;
981        font-size:8.0pt;
982        font-family:"Tahoma",sans-serif;
983        mso-fareast-font-family:"Times New Roman";
984        mso-fareast-theme-font:minor-fareast;}
985span.MsoPlaceholderText
986        {mso-style-noshow:yes;
987        mso-style-priority:99;
988        mso-style-unhide:no;
989        color:gray;}
990p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
991        {mso-style-noshow:yes;
992        mso-style-priority:1;
993        mso-style-unhide:no;
994        mso-style-qformat:yes;
995        mso-style-parent:"";
996        margin:0in;
997        margin-bottom:.0001pt;
998        mso-pagination:widow-orphan;
999        font-size:12.0pt;
1000        font-family:"Times New Roman",serif;
1001        mso-fareast-font-family:"Times New Roman";
1002        mso-fareast-theme-font:minor-fareast;}
1003p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
1004        {mso-style-noshow:yes;
1005        mso-style-priority:34;
1006        mso-style-unhide:no;
1007        mso-style-qformat:yes;
1008        margin-top:0in;
1009        margin-right:0in;
1010        margin-bottom:0in;
1011        margin-left:.5in;
1012        margin-bottom:.0001pt;
1013        mso-add-space:auto;
1014        mso-pagination:widow-orphan;
1015        font-size:12.0pt;
1016        font-family:"Times New Roman",serif;
1017        mso-fareast-font-family:"Times New Roman";
1018        mso-fareast-theme-font:minor-fareast;}
1019p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
1020        {mso-style-noshow:yes;
1021        mso-style-priority:34;
1022        mso-style-unhide:no;
1023        mso-style-qformat:yes;
1024        mso-style-type:export-only;
1025        margin-top:0in;
1026        margin-right:0in;
1027        margin-bottom:0in;
1028        margin-left:.5in;
1029        margin-bottom:.0001pt;
1030        mso-add-space:auto;
1031        mso-pagination:widow-orphan;
1032        font-size:12.0pt;
1033        font-family:"Times New Roman",serif;
1034        mso-fareast-font-family:"Times New Roman";
1035        mso-fareast-theme-font:minor-fareast;}
1036p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
1037        {mso-style-noshow:yes;
1038        mso-style-priority:34;
1039        mso-style-unhide:no;
1040        mso-style-qformat:yes;
1041        mso-style-type:export-only;
1042        margin-top:0in;
1043        margin-right:0in;
1044        margin-bottom:0in;
1045        margin-left:.5in;
1046        margin-bottom:.0001pt;
1047        mso-add-space:auto;
1048        mso-pagination:widow-orphan;
1049        font-size:12.0pt;
1050        font-family:"Times New Roman",serif;
1051        mso-fareast-font-family:"Times New Roman";
1052        mso-fareast-theme-font:minor-fareast;}
1053p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
1054        {mso-style-noshow:yes;
1055        mso-style-priority:34;
1056        mso-style-unhide:no;
1057        mso-style-qformat:yes;
1058        mso-style-type:export-only;
1059        margin-top:0in;
1060        margin-right:0in;
1061        margin-bottom:0in;
1062        margin-left:.5in;
1063        margin-bottom:.0001pt;
1064        mso-add-space:auto;
1065        mso-pagination:widow-orphan;
1066        font-size:12.0pt;
1067        font-family:"Times New Roman",serif;
1068        mso-fareast-font-family:"Times New Roman";
1069        mso-fareast-theme-font:minor-fareast;}
1070span.MsoIntenseReference
1071        {mso-style-priority:32;
1072        mso-style-unhide:no;
1073        mso-style-qformat:yes;
1074        font-variant:small-caps;
1075        color:#ED7D31;
1076        mso-themecolor:accent2;
1077        letter-spacing:.25pt;
1078        font-weight:bold;
1079        text-decoration:underline;
1080        text-underline:single;}
1081span.Heading1Char
1082        {mso-style-name:"Heading 1 Char";
1083        mso-style-priority:9;
1084        mso-style-unhide:no;
1085        mso-style-locked:yes;
1086        mso-style-link:"Heading 1";
1087        mso-ansi-font-size:24.0pt;
1088        mso-bidi-font-size:24.0pt;
1089        font-family:"Times New Roman",serif;
1090        mso-ascii-font-family:"Times New Roman";
1091        mso-fareast-font-family:"Times New Roman";
1092        mso-fareast-theme-font:minor-fareast;
1093        mso-hansi-font-family:"Times New Roman";
1094        mso-bidi-font-family:"Times New Roman";
1095        mso-font-kerning:18.0pt;
1096        font-weight:bold;}
1097span.Heading2Char
1098        {mso-style-name:"Heading 2 Char";
1099        mso-style-noshow:yes;
1100        mso-style-priority:9;
1101        mso-style-unhide:no;
1102        mso-style-locked:yes;
1103        mso-style-link:"Heading 2";
1104        mso-ansi-font-size:18.0pt;
1105        mso-bidi-font-size:18.0pt;
1106        font-family:"Times New Roman",serif;
1107        mso-ascii-font-family:"Times New Roman";
1108        mso-fareast-font-family:"Times New Roman";
1109        mso-fareast-theme-font:minor-fareast;
1110        mso-hansi-font-family:"Times New Roman";
1111        mso-bidi-font-family:"Times New Roman";
1112        font-weight:bold;}
1113span.Heading3Char
1114        {mso-style-name:"Heading 3 Char";
1115        mso-style-noshow:yes;
1116        mso-style-priority:9;
1117        mso-style-unhide:no;
1118        mso-style-locked:yes;
1119        mso-style-link:"Heading 3";
1120        mso-ansi-font-size:13.5pt;
1121        mso-bidi-font-size:13.5pt;
1122        font-family:"Times New Roman",serif;
1123        mso-ascii-font-family:"Times New Roman";
1124        mso-fareast-font-family:"Times New Roman";
1125        mso-fareast-theme-font:minor-fareast;
1126        mso-hansi-font-family:"Times New Roman";
1127        mso-bidi-font-family:"Times New Roman";
1128        font-weight:bold;}
1129span.Heading4Char
1130        {mso-style-name:"Heading 4 Char";
1131        mso-style-noshow:yes;
1132        mso-style-priority:9;
1133        mso-style-unhide:no;
1134        mso-style-locked:yes;
1135        mso-style-link:"Heading 4";
1136        mso-ansi-font-size:13.0pt;
1137        mso-bidi-font-size:13.0pt;
1138        font-family:"Calibri Light",sans-serif;
1139        mso-ascii-font-family:"Calibri Light";
1140        mso-ascii-theme-font:major-latin;
1141        mso-fareast-font-family:"Times New Roman";
1142        mso-fareast-theme-font:major-fareast;
1143        mso-hansi-font-family:"Calibri Light";
1144        mso-hansi-theme-font:major-latin;
1145        mso-bidi-font-family:"Times New Roman";
1146        mso-bidi-theme-font:major-bidi;
1147        color:#5B9BD5;
1148        mso-themecolor:accent1;
1149        font-weight:bold;
1150        font-style:italic;}
1151span.Heading5Char
1152        {mso-style-name:"Heading 5 Char";
1153        mso-style-noshow:yes;
1154        mso-style-priority:9;
1155        mso-style-unhide:no;
1156        mso-style-locked:yes;
1157        mso-style-link:"Heading 5";
1158        mso-ansi-font-size:12.0pt;
1159        mso-bidi-font-size:12.0pt;
1160        font-family:"Times New Roman",serif;
1161        mso-ascii-font-family:"Times New Roman";
1162        mso-fareast-font-family:"Times New Roman";
1163        mso-fareast-theme-font:minor-fareast;
1164        mso-hansi-font-family:"Times New Roman";
1165        mso-bidi-font-family:"Times New Roman";
1166        color:#4F4FFF;
1167        font-weight:bold;}
1168span.HTMLPreformattedChar
1169        {mso-style-name:"HTML Preformatted Char";
1170        mso-style-noshow:yes;
1171        mso-style-priority:99;
1172        mso-style-unhide:no;
1173        mso-style-locked:yes;
1174        mso-style-link:"HTML Preformatted";
1175        font-family:"Courier New";
1176        mso-ascii-font-family:"Courier New";
1177        mso-fareast-font-family:"Times New Roman";
1178        mso-hansi-font-family:"Courier New";
1179        mso-bidi-font-family:"Courier New";}
1180p.msonormal0, li.msonormal0, div.msonormal0
1181        {mso-style-name:msonormal;
1182        mso-style-noshow:yes;
1183        mso-style-priority:99;
1184        mso-style-unhide:no;
1185        mso-margin-top-alt:auto;
1186        margin-right:0in;
1187        mso-margin-bottom-alt:auto;
1188        margin-left:0in;
1189        mso-pagination:widow-orphan;
1190        font-size:12.0pt;
1191        font-family:"Times New Roman",serif;
1192        mso-fareast-font-family:"Times New Roman";
1193        mso-fareast-theme-font:minor-fareast;}
1194span.TitleChar
1195        {mso-style-name:"Title Char";
1196        mso-style-priority:10;
1197        mso-style-unhide:no;
1198        mso-style-locked:yes;
1199        mso-style-link:Title;
1200        mso-ansi-font-size:26.0pt;
1201        mso-bidi-font-size:26.0pt;
1202        font-family:"Calibri Light",sans-serif;
1203        mso-ascii-font-family:"Calibri Light";
1204        mso-ascii-theme-font:major-latin;
1205        mso-fareast-font-family:"Times New Roman";
1206        mso-fareast-theme-font:major-fareast;
1207        mso-hansi-font-family:"Calibri Light";
1208        mso-hansi-theme-font:major-latin;
1209        mso-bidi-font-family:"Times New Roman";
1210        mso-bidi-theme-font:major-bidi;
1211        color:#323E4F;
1212        mso-themecolor:text2;
1213        mso-themeshade:191;
1214        letter-spacing:.25pt;
1215        mso-font-kerning:14.0pt;}
1216span.DocumentMapChar
1217        {mso-style-name:"Document Map Char";
1218        mso-style-noshow:yes;
1219        mso-style-priority:99;
1220        mso-style-unhide:no;
1221        mso-style-locked:yes;
1222        mso-style-link:"Document Map";
1223        mso-ansi-font-size:8.0pt;
1224        mso-bidi-font-size:8.0pt;
1225        font-family:"Tahoma",sans-serif;
1226        mso-ascii-font-family:Tahoma;
1227        mso-fareast-font-family:"Times New Roman";
1228        mso-fareast-theme-font:minor-fareast;
1229        mso-hansi-font-family:Tahoma;
1230        mso-bidi-font-family:Tahoma;}
1231span.BalloonTextChar
1232        {mso-style-name:"Balloon Text Char";
1233        mso-style-noshow:yes;
1234        mso-style-priority:99;
1235        mso-style-unhide:no;
1236        mso-style-locked:yes;
1237        mso-style-link:"Balloon Text";
1238        mso-ansi-font-size:8.0pt;
1239        mso-bidi-font-size:8.0pt;
1240        font-family:"Tahoma",sans-serif;
1241        mso-ascii-font-family:Tahoma;
1242        mso-fareast-font-family:"Times New Roman";
1243        mso-fareast-theme-font:minor-fareast;
1244        mso-hansi-font-family:Tahoma;
1245        mso-bidi-font-family:Tahoma;}
1246span.SpellE
1247        {mso-style-name:"";
1248        mso-spl-e:yes;}
1249span.GramE
1250        {mso-style-name:"";
1251        mso-gram-e:yes;}
1252.MsoChpDefault
1253        {mso-style-type:export-only;
1254        mso-default-props:yes;
1255        font-size:10.0pt;
1256        mso-ansi-font-size:10.0pt;
1257        mso-bidi-font-size:10.0pt;
1258        font-family:"Calibri",sans-serif;
1259        mso-ascii-font-family:Calibri;
1260        mso-ascii-theme-font:minor-latin;
1261        mso-fareast-font-family:Calibri;
1262        mso-fareast-theme-font:minor-latin;
1263        mso-hansi-font-family:Calibri;
1264        mso-hansi-theme-font:minor-latin;
1265        mso-bidi-font-family:"Times New Roman";
1266        mso-bidi-theme-font:minor-bidi;}
1267@page WordSection1
1268        {size:8.5in 11.0in;
1269        margin:1.0in 1.0in 1.0in 1.0in;
1270        mso-header-margin:.5in;
1271        mso-footer-margin:.5in;
1272        mso-paper-source:0;}
1273div.WordSection1
1274        {page:WordSection1;}
1275 /* List Definitions */
1276 @list l0
1277        {mso-list-id:15860155;
1278        mso-list-type:hybrid;
1279        mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1280@list l0:level1
1281        {mso-level-tab-stop:none;
1282        mso-level-number-position:left;
1283        margin-left:.75in;
1284        text-indent:-.25in;}
1285@list l0:level2
1286        {mso-level-number-format:alpha-lower;
1287        mso-level-tab-stop:none;
1288        mso-level-number-position:left;
1289        margin-left:1.25in;
1290        text-indent:-.25in;}
1291@list l0:level3
1292        {mso-level-number-format:roman-lower;
1293        mso-level-tab-stop:none;
1294        mso-level-number-position:right;
1295        margin-left:1.75in;
1296        text-indent:-9.0pt;}
1297@list l0:level4
1298        {mso-level-tab-stop:none;
1299        mso-level-number-position:left;
1300        margin-left:2.25in;
1301        text-indent:-.25in;}
1302@list l0:level5
1303        {mso-level-number-format:alpha-lower;
1304        mso-level-tab-stop:none;
1305        mso-level-number-position:left;
1306        margin-left:2.75in;
1307        text-indent:-.25in;}
1308@list l0:level6
1309        {mso-level-number-format:roman-lower;
1310        mso-level-tab-stop:none;
1311        mso-level-number-position:right;
1312        margin-left:3.25in;
1313        text-indent:-9.0pt;}
1314@list l0:level7
1315        {mso-level-tab-stop:none;
1316        mso-level-number-position:left;
1317        margin-left:3.75in;
1318        text-indent:-.25in;}
1319@list l0:level8
1320        {mso-level-number-format:alpha-lower;
1321        mso-level-tab-stop:none;
1322        mso-level-number-position:left;
1323        margin-left:4.25in;
1324        text-indent:-.25in;}
1325@list l0:level9
1326        {mso-level-number-format:roman-lower;
1327        mso-level-tab-stop:none;
1328        mso-level-number-position:right;
1329        margin-left:4.75in;
1330        text-indent:-9.0pt;}
1331@list l1
1332        {mso-list-id:608973138;
1333        mso-list-type:hybrid;
1334        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1335@list l1:level1
1336        {mso-level-tab-stop:none;
1337        mso-level-number-position:left;
1338        margin-left:.25in;
1339        text-indent:-.25in;}
1340@list l1:level2
1341        {mso-level-number-format:alpha-lower;
1342        mso-level-tab-stop:none;
1343        mso-level-number-position:left;
1344        margin-left:.75in;
1345        text-indent:-.25in;}
1346@list l1:level3
1347        {mso-level-number-format:roman-lower;
1348        mso-level-tab-stop:none;
1349        mso-level-number-position:right;
1350        margin-left:1.25in;
1351        text-indent:-9.0pt;}
1352@list l1:level4
1353        {mso-level-tab-stop:none;
1354        mso-level-number-position:left;
1355        margin-left:1.75in;
1356        text-indent:-.25in;}
1357@list l1:level5
1358        {mso-level-number-format:alpha-lower;
1359        mso-level-tab-stop:none;
1360        mso-level-number-position:left;
1361        margin-left:2.25in;
1362        text-indent:-.25in;}
1363@list l1:level6
1364        {mso-level-number-format:roman-lower;
1365        mso-level-tab-stop:none;
1366        mso-level-number-position:right;
1367        margin-left:2.75in;
1368        text-indent:-9.0pt;}
1369@list l1:level7
1370        {mso-level-tab-stop:none;
1371        mso-level-number-position:left;
1372        margin-left:3.25in;
1373        text-indent:-.25in;}
1374@list l1:level8
1375        {mso-level-number-format:alpha-lower;
1376        mso-level-tab-stop:none;
1377        mso-level-number-position:left;
1378        margin-left:3.75in;
1379        text-indent:-.25in;}
1380@list l1:level9
1381        {mso-level-number-format:roman-lower;
1382        mso-level-tab-stop:none;
1383        mso-level-number-position:right;
1384        margin-left:4.25in;
1385        text-indent:-9.0pt;}
1386@list l2
1387        {mso-list-id:724838487;
1388        mso-list-type:hybrid;
1389        mso-list-template-ids:-1805223932 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1390@list l2:level1
1391        {mso-level-tab-stop:none;
1392        mso-level-number-position:left;
1393        text-indent:-.25in;}
1394@list l2:level2
1395        {mso-level-number-format:alpha-lower;
1396        mso-level-tab-stop:none;
1397        mso-level-number-position:left;
1398        text-indent:-.25in;}
1399@list l2:level3
1400        {mso-level-number-format:roman-lower;
1401        mso-level-tab-stop:none;
1402        mso-level-number-position:right;
1403        text-indent:-9.0pt;}
1404@list l2:level4
1405        {mso-level-tab-stop:none;
1406        mso-level-number-position:left;
1407        text-indent:-.25in;}
1408@list l2:level5
1409        {mso-level-number-format:alpha-lower;
1410        mso-level-tab-stop:none;
1411        mso-level-number-position:left;
1412        text-indent:-.25in;}
1413@list l2:level6
1414        {mso-level-number-format:roman-lower;
1415        mso-level-tab-stop:none;
1416        mso-level-number-position:right;
1417        text-indent:-9.0pt;}
1418@list l2:level7
1419        {mso-level-tab-stop:none;
1420        mso-level-number-position:left;
1421        text-indent:-.25in;}
1422@list l2:level8
1423        {mso-level-number-format:alpha-lower;
1424        mso-level-tab-stop:none;
1425        mso-level-number-position:left;
1426        text-indent:-.25in;}
1427@list l2:level9
1428        {mso-level-number-format:roman-lower;
1429        mso-level-tab-stop:none;
1430        mso-level-number-position:right;
1431        text-indent:-9.0pt;}
1432@list l3
1433        {mso-list-id:974749577;
1434        mso-list-type:hybrid;
1435        mso-list-template-ids:-1793575708 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1436@list l3:level1
1437        {mso-level-tab-stop:none;
1438        mso-level-number-position:left;
1439        margin-left:.75in;
1440        text-indent:-.25in;}
1441@list l3:level2
1442        {mso-level-number-format:alpha-lower;
1443        mso-level-tab-stop:none;
1444        mso-level-number-position:left;
1445        margin-left:1.25in;
1446        text-indent:-.25in;}
1447@list l3:level3
1448        {mso-level-number-format:roman-lower;
1449        mso-level-tab-stop:none;
1450        mso-level-number-position:right;
1451        margin-left:1.75in;
1452        text-indent:-9.0pt;}
1453@list l3:level4
1454        {mso-level-tab-stop:none;
1455        mso-level-number-position:left;
1456        margin-left:2.25in;
1457        text-indent:-.25in;}
1458@list l3:level5
1459        {mso-level-number-format:alpha-lower;
1460        mso-level-tab-stop:none;
1461        mso-level-number-position:left;
1462        margin-left:2.75in;
1463        text-indent:-.25in;}
1464@list l3:level6
1465        {mso-level-number-format:roman-lower;
1466        mso-level-tab-stop:none;
1467        mso-level-number-position:right;
1468        margin-left:3.25in;
1469        text-indent:-9.0pt;}
1470@list l3:level7
1471        {mso-level-tab-stop:none;
1472        mso-level-number-position:left;
1473        margin-left:3.75in;
1474        text-indent:-.25in;}
1475@list l3:level8
1476        {mso-level-number-format:alpha-lower;
1477        mso-level-tab-stop:none;
1478        mso-level-number-position:left;
1479        margin-left:4.25in;
1480        text-indent:-.25in;}
1481@list l3:level9
1482        {mso-level-number-format:roman-lower;
1483        mso-level-tab-stop:none;
1484        mso-level-number-position:right;
1485        margin-left:4.75in;
1486        text-indent:-9.0pt;}
1487@list l4
1488        {mso-list-id:1479684003;
1489        mso-list-type:hybrid;
1490        mso-list-template-ids:1678017270 -1895020378 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1491@list l4:level1
1492        {mso-level-tab-stop:none;
1493        mso-level-number-position:left;
1494        margin-left:.25in;
1495        text-indent:-.25in;}
1496@list l4:level2
1497        {mso-level-number-format:alpha-lower;
1498        mso-level-tab-stop:none;
1499        mso-level-number-position:left;
1500        margin-left:.75in;
1501        text-indent:-.25in;}
1502@list l4:level3
1503        {mso-level-number-format:roman-lower;
1504        mso-level-tab-stop:none;
1505        mso-level-number-position:right;
1506        margin-left:1.25in;
1507        text-indent:-9.0pt;}
1508@list l4:level4
1509        {mso-level-tab-stop:none;
1510        mso-level-number-position:left;
1511        margin-left:1.75in;
1512        text-indent:-.25in;}
1513@list l4:level5
1514        {mso-level-number-format:alpha-lower;
1515        mso-level-tab-stop:none;
1516        mso-level-number-position:left;
1517        margin-left:2.25in;
1518        text-indent:-.25in;}
1519@list l4:level6
1520        {mso-level-number-format:roman-lower;
1521        mso-level-tab-stop:none;
1522        mso-level-number-position:right;
1523        margin-left:2.75in;
1524        text-indent:-9.0pt;}
1525@list l4:level7
1526        {mso-level-tab-stop:none;
1527        mso-level-number-position:left;
1528        margin-left:3.25in;
1529        text-indent:-.25in;}
1530@list l4:level8
1531        {mso-level-number-format:alpha-lower;
1532        mso-level-tab-stop:none;
1533        mso-level-number-position:left;
1534        margin-left:3.75in;
1535        text-indent:-.25in;}
1536@list l4:level9
1537        {mso-level-number-format:roman-lower;
1538        mso-level-tab-stop:none;
1539        mso-level-number-position:right;
1540        margin-left:4.25in;
1541        text-indent:-9.0pt;}
1542@list l5
1543        {mso-list-id:1494641284;
1544        mso-list-type:hybrid;
1545        mso-list-template-ids:1178630220 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1546@list l5:level1
1547        {mso-level-tab-stop:none;
1548        mso-level-number-position:left;
1549        margin-left:.25in;
1550        text-indent:-.25in;}
1551@list l5:level2
1552        {mso-level-number-format:alpha-lower;
1553        mso-level-tab-stop:none;
1554        mso-level-number-position:left;
1555        margin-left:.75in;
1556        text-indent:-.25in;}
1557@list l5:level3
1558        {mso-level-number-format:roman-lower;
1559        mso-level-tab-stop:none;
1560        mso-level-number-position:right;
1561        margin-left:1.25in;
1562        text-indent:-9.0pt;}
1563@list l5:level4
1564        {mso-level-tab-stop:none;
1565        mso-level-number-position:left;
1566        margin-left:1.75in;
1567        text-indent:-.25in;}
1568@list l5:level5
1569        {mso-level-number-format:alpha-lower;
1570        mso-level-tab-stop:none;
1571        mso-level-number-position:left;
1572        margin-left:2.25in;
1573        text-indent:-.25in;}
1574@list l5:level6
1575        {mso-level-number-format:roman-lower;
1576        mso-level-tab-stop:none;
1577        mso-level-number-position:right;
1578        margin-left:2.75in;
1579        text-indent:-9.0pt;}
1580@list l5:level7
1581        {mso-level-tab-stop:none;
1582        mso-level-number-position:left;
1583        margin-left:3.25in;
1584        text-indent:-.25in;}
1585@list l5:level8
1586        {mso-level-number-format:alpha-lower;
1587        mso-level-tab-stop:none;
1588        mso-level-number-position:left;
1589        margin-left:3.75in;
1590        text-indent:-.25in;}
1591@list l5:level9
1592        {mso-level-number-format:roman-lower;
1593        mso-level-tab-stop:none;
1594        mso-level-number-position:right;
1595        margin-left:4.25in;
1596        text-indent:-9.0pt;}
1597@list l6
1598        {mso-list-id:2054574863;
1599        mso-list-type:hybrid;
1600        mso-list-template-ids:-1794201240 2114096650 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1601@list l6:level1
1602        {mso-level-tab-stop:none;
1603        mso-level-number-position:left;
1604        text-indent:-.25in;}
1605@list l6:level2
1606        {mso-level-number-format:alpha-lower;
1607        mso-level-tab-stop:none;
1608        mso-level-number-position:left;
1609        text-indent:-.25in;}
1610@list l6:level3
1611        {mso-level-number-format:roman-lower;
1612        mso-level-tab-stop:none;
1613        mso-level-number-position:right;
1614        text-indent:-9.0pt;}
1615@list l6:level4
1616        {mso-level-tab-stop:none;
1617        mso-level-number-position:left;
1618        text-indent:-.25in;}
1619@list l6:level5
1620        {mso-level-number-format:alpha-lower;
1621        mso-level-tab-stop:none;
1622        mso-level-number-position:left;
1623        text-indent:-.25in;}
1624@list l6:level6
1625        {mso-level-number-format:roman-lower;
1626        mso-level-tab-stop:none;
1627        mso-level-number-position:right;
1628        text-indent:-9.0pt;}
1629@list l6:level7
1630        {mso-level-tab-stop:none;
1631        mso-level-number-position:left;
1632        text-indent:-.25in;}
1633@list l6:level8
1634        {mso-level-number-format:alpha-lower;
1635        mso-level-tab-stop:none;
1636        mso-level-number-position:left;
1637        text-indent:-.25in;}
1638@list l6:level9
1639        {mso-level-number-format:roman-lower;
1640        mso-level-tab-stop:none;
1641        mso-level-number-position:right;
1642        text-indent:-9.0pt;}
1643ol
1644        {margin-bottom:0in;}
1645ul
1646        {margin-bottom:0in;}
1647-->
1648</style>
1649<!--[if gte mso 10]>
1650<style>
1651 /* Style Definitions */
1652 table.MsoNormalTable
1653        {mso-style-name:"Table Normal";
1654        mso-tstyle-rowband-size:0;
1655        mso-tstyle-colband-size:0;
1656        mso-style-noshow:yes;
1657        mso-style-priority:99;
1658        mso-style-parent:"";
1659        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1660        mso-para-margin:0in;
1661        mso-para-margin-bottom:.0001pt;
1662        mso-pagination:widow-orphan;
1663        font-size:10.0pt;
1664        font-family:"Calibri",sans-serif;
1665        mso-ascii-font-family:Calibri;
1666        mso-ascii-theme-font:minor-latin;
1667        mso-hansi-font-family:Calibri;
1668        mso-hansi-theme-font:minor-latin;
1669        mso-bidi-font-family:"Times New Roman";
1670        mso-bidi-theme-font:minor-bidi;}
1671</style>
1672<![endif]--><!--[if gte mso 9]><xml>
1673 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1674</xml><![endif]--><!--[if gte mso 9]><xml>
1675 <o:shapelayout v:ext="edit">
1676  <o:idmap v:ext="edit" data="1"/>
1677 </o:shapelayout></xml><![endif]-->
1678</head>
1679
1680<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1681
1682<div class=WordSection1>
1683
1684<h1>Simple Magnetic Structures in GSAS-II </h1>
1685
1686<h2>Introduction</h2>
1687
1688<p class=MsoNormal>For magnetic neutron diffraction, the powder diffraction
1689structure factor consists of two non-interacting components.</p>
1690
1691<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1692
1693<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1694 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1695 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1696 <v:stroke joinstyle="miter"/>
1697 <v:formulas>
1698  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1699  <v:f eqn="sum @0 1 0"/>
1700  <v:f eqn="sum 0 0 @1"/>
1701  <v:f eqn="prod @2 1 2"/>
1702  <v:f eqn="prod @3 21600 pixelWidth"/>
1703  <v:f eqn="prod @3 21600 pixelHeight"/>
1704  <v:f eqn="sum @0 0 1"/>
1705  <v:f eqn="prod @6 1 2"/>
1706  <v:f eqn="prod @7 21600 pixelWidth"/>
1707  <v:f eqn="sum @8 21600 0"/>
1708  <v:f eqn="prod @7 21600 pixelHeight"/>
1709  <v:f eqn="sum @10 21600 0"/>
1710 </v:formulas>
1711 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1712 <o:lock v:ext="edit" aspectratio="t"/>
1713</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1099" type="#_x0000_t75"
1714 style='width:261pt;height:37.5pt;visibility:visible;mso-wrap-style:square'>
1715 <v:imagedata src="Simple%20Magnetic_files/image001.png" o:title=""/>
1716</v:shape><![endif]--><![if !vml]><img width=348 height=50
1717src="Simple%20Magnetic_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1718
1719<p class=MsoNormal>To have this result, one assumes that the neutron beam is
1720not polarized, the sample has no texture and there is only elastic scattering.
1721The first term is the ordinary nuclear structure factor found for all
1722crystalline materials and the second is the magnetic scattering. Note that the
1723result is a sum of squares implying that the nuclear and magnetic scattering
1724intensities are summed to give the total that is measured in a magnetic powder
1725diffraction experiment. This allows us to model the structure as two separate
1726crystalline phases; one consists of the chemical arrangement of all the atoms
1727in the crystal structure described with a conventional unit cell and space
1728group, and the other contains only the magnetic atoms in a perhaps different
1729unit cell with a magnetic space group to describe the atom and magnetic moment
1730arrangement. Needless to say both phases must describe the same atomic
1731arrangement for the magnetic ions; these will be linked as needed by
1732constraints in order to maintain this arrangement.</p>
1733
1734<p class=MsoNormal>The magnetic scattering component has two factors</p>
1735
1736<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1737
1738<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1739 id="Picture_x0020_2" o:spid="_x0000_i1098" type="#_x0000_t75" style='width:103.5pt;
1740 height:48pt;visibility:visible;mso-wrap-style:square'>
1741 <v:imagedata src="Simple%20Magnetic_files/image002.png" o:title=""/>
1742</v:shape><![endif]--><![if !vml]><img width=138 height=64
1743src="Simple%20Magnetic_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1744
1745<p class=MsoNormal>The second term (<i style='mso-bidi-font-style:normal'>p<sub>m</sub></i>)
1746is a scalar containing the magnetic form factor (<span class=SpellE><i
1747style='mso-bidi-font-style:normal'>f<sub>m</sub></i></span>), the magnetic
1748moment magnitude (<i style='mso-bidi-font-style:normal'>S<sub>m</sub></i>) and
1749a scaling factor ~0.539x10<sup>-12</sup> cm which is on the same scale as the
1750normal neutron scattering lengths. Thus, magnetic scattering intensities are
1751similar to those from the chemical structure. The first term (<span
1752class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>q<sub>m</sub></b></span></span>)
1753depends on the projection of the magnetic moment onto the scattering vector for
1754the reflection. If the scattering vector (unit vector <span class=SpellE><b
1755style='mso-bidi-font-weight:normal'>&#949;<sub>h</sub></b></span>) is parallel
1756to the magnetic (unit vector <b style='mso-bidi-font-weight:normal'>K<sub>m</sub></b>)
1757then the magnetic scattering intensity is zero and is large if the vectors are
1758perpendicular. Thus, one can anticipate the direction of the magnetic moment in
1759the structure by examining the observed magnetic intensities of low index
1760reflections.</p>
1761
1762<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1763
1764<p class=MsoNormal>In this exercise you will use GSAS-II to determine the
1765magnetic structure for a simple ferromagnet and a simple antiferromagnet. One
1766is LaMnO<sub>3</sub> which is an antiferromagnetic perovskite distorted by a
1767strong <span class=SpellE>Jahn</span>-Teller distortion to an orthorhombic
1768cell, and the other is LaMnO<sub>3</sub> doped with enough Ca to make it a
1769ferromagnet that is also orthorhombic. Neutron powder diffraction data for both
1770were obtained on BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for
1771providing the data).</p>
1772
1773<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1774
1775<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1776
1777<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1778
1779<h3>Step 1: Read in the data file</h3>
1780
1781<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1782text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1783style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1784style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1785the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1786mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1787minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1788to read the data file into the current GSAS-II project. This read option is set
1789to read any of the powder data formats defined for GSAS (angles in <span
1790class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1791the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1792style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1793mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1794format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1795style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1796mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1797format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1798style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1799directory to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1800style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1801mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1802format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1803style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1804mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1805format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
1806them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1807minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1808style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1809mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1810minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1811Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1812downloaded the exercise files (recommended), then the </span><span
1813class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1814"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1815Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
1816style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1817mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1818minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
1819style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1820entry will bring you to the location where the files have been downloaded. (It
1821is also possible to download them manually from <a
1822href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1823In this case you will need to navigate to the download location manually.)<br>
1824For this tutorial you should see the data file in the file browser, but if
1825extensions on data files are not the expected ones, you may need to change the
1826file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
1827the desired file.</span></p>
1828
1829<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1830auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1831style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1832style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1833the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1835minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1836mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1837minor-latin'> data</span> file in the first dialog and press <b
1838style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1840minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1841class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1842"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1843minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1844style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1845mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1846minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1847style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1848mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1849minor-latin'>Yes</span></b></span> button to proceed.</p>
1850
1851<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1852text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1853style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1854style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1855this data file does not define an instrument parameter file, a file dialog will
1856appear for you to select the correct instrument parameter file. Select <b
1857style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1858mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1859minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1860the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1861style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1862mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1863class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1864style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1865mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1866minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1867
1868<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1869 o:spid="_x0000_i1097" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1870 visibility:visible;mso-wrap-style:square'>
1871 <v:imagedata src="Simple%20Magnetic_files/image003.png" o:title=""/>
1872</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1873src="Simple%20Magnetic_files/image004.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1874
1875<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1876powder pattern</p>
1877
1878<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1879 id="Picture_x0020_4" o:spid="_x0000_i1096" type="#_x0000_t75" style='width:468pt;
1880 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1881 <v:imagedata src="Simple%20Magnetic_files/image005.png" o:title=""/>
1882</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1883src="Simple%20Magnetic_files/image006.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1884
1885<h3>Step 2: Select Limits </h3>
1886
1887<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1888data than we need, so it is helpful to cut down the range and one probably
1889doesn’t want to use the two very broad peaks at the upper end of the pattern as
1890they don’t contain much information for the magnetic structure. One also should
1891be careful in selecting he lower limit especially for magnetic structure
1892studies as a small peak may be hidden at low angles that can decisively
1893determine a magnetic structure (there is none here but this issue will be
1894apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1895normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1896minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1897item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1898"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1899data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1900style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1901mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1902set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1903normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1904minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1905and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1906style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1907mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1908to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1909mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1910<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1911mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1912minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1913to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1914and the red upper limit is just below that last two broad peaks. You may also
1915drag the limit lines to the desired location or place them by a left mouse
1916click on a data point for the lower limit or a right click on a data point for
1917the upper limit. The plot should look like</p>
1918
1919<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1920 id="Picture_x0020_5" o:spid="_x0000_i1095" type="#_x0000_t75" style='width:468pt;
1921 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1922 <v:imagedata src="Simple%20Magnetic_files/image007.png" o:title=""/>
1923</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1924src="Simple%20Magnetic_files/image008.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1925
1926<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1927
1928<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1929text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1930style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1931style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1932the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1933mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1934minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1935information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1936option is set to read Crystallographic Information Files (CIF). Other submenu
1937items will read phase information in other formats.<span
1938style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1939Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1940normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1941minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1942mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1943style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1944menu entry to open this page and downloaded the exercise files (recommended),
1945then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1946style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1947mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1948minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1949normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1950minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1951mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1952Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1953location where the files have been downloaded. (It is also possible to download
1954them manually from <a
1955href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1956In this case you will need to navigate to the download location manually.)</span></p>
1957
1958<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1959auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1960style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1961style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1962the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1963mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1964minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1965mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1966minor-latin'> data</span> file in the first dialog and press <b
1967style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1968mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1969minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1970class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1971"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1972minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1973style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1974mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1975minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1976style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1977mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1978minor-latin'>Yes</span></b></span> button to proceed. You will get the
1979opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1980normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1981minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1982to continue.</p>
1983
1984<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1985auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1986style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1987style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1988is the histogram selection window; this connects the phase to the data so it
1989can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1990
1991<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1992auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1993 o:spid="_x0000_i1094" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
1994 visibility:visible;mso-wrap-style:square'>
1995 <v:imagedata src="Simple%20Magnetic_files/image009.png" o:title=""/>
1996</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
1997src="Simple%20Magnetic_files/image009.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1998
1999<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
2000the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2001style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2002mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2003and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2005minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2006<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2007 o:spid="_x0000_i1093" type="#_x0000_t75" style='width:404.25pt;height:208.5pt;
2008 visibility:visible;mso-wrap-style:square'>
2009 <v:imagedata src="Simple%20Magnetic_files/image010.png" o:title=""/>
2010</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=278
2011src="Simple%20Magnetic_files/image011.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2012
2013<h3>Step 4. Check powder pattern indexing</h3>
2014
2015<p class=MsoNormal>Here the objective is to determine how the reflection
2016positions generated from the chemical (“nuclear”) crystal structure lattice
2017match up with the peaks observed for this antiferromagnet. </p>
2018
2019<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2020text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2021style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2022style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2023<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2024mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2025minor-latin'>Unit Cells List</span></b> from the tree entries under the
2026histogram (begins with PWDR); the Indexing controls will be shown<br>
2027<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2028 o:spid="_x0000_i1092" type="#_x0000_t75" style='width:407.25pt;height:146.25pt;
2029 visibility:visible;mso-wrap-style:square'>
2030 <v:imagedata src="Simple%20Magnetic_files/image012.png" o:title=""/>
2031</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=195
2032src="Simple%20Magnetic_files/image013.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2033
2034<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2035auto'>This can be use lattice parameters &amp; space groups to generate
2036expected reflection positions to check against the peaks in the powder pattern.
2037</p>
2038
2039<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2040auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2041style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2042style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2043could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2044&amp; enter lattice parameters by hand, but the easy way is to use the chemical
2045lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
2046style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2047mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2048Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2049appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2050style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2051mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2052This was taken from the Phases present in this project; there could be more
2053than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2054normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2055minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2056menu item allows you to get lattice information from any one of the other phase
2057containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
2058style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2059mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2060and the Indexing controls will be change<br>
2061<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
2062 o:spid="_x0000_i1091" type="#_x0000_t75" style='width:411pt;height:147.75pt;
2063 visibility:visible;mso-wrap-style:square'>
2064 <v:imagedata src="Simple%20Magnetic_files/image014.png" o:title=""/>
2065</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=197
2066src="Simple%20Magnetic_files/image015.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
2067showing the lattice constants for LaMnO3 you had obtained from the <span
2068class=SpellE>cif</span> file. Note that the space group is set to that of the <span
2069class=SpellE>Bravais</span> lattice (P m <span class=SpellE>m</span> m) and not
2070the space group for LaMnO3 (P n m a).</p>
2071
2072<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2073auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2074style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2075style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Press
2076the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2077mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2078minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
2079after a short pause (while reflections are generated), the plot will show the
2080calculated reflection line positions.<br>
2081<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2082 o:spid="_x0000_i1090" type="#_x0000_t75" style='width:414pt;height:354.75pt;
2083 visibility:visible;mso-wrap-style:square'>
2084 <v:imagedata src="Simple%20Magnetic_files/image016.png" o:title=""/>
2085</v:shape><![endif]--><![if !vml]><img border=0 width=552 height=473
2086src="Simple%20Magnetic_files/image017.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2087
2088<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2089auto'>This is the reflection set for the <span class=SpellE>Bravais</span>
2090lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
2091that may be space group extinct and/or magnetically extinct. BN: a reflection
2092that is space group extinct could still be allowed for magnetic scattering.</p>
2093
2094<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2095auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2096style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2097style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Zoom
2098in on the lowest part of the pattern to see details of the indexing<br>
2099<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2100 o:spid="_x0000_i1089" type="#_x0000_t75" style='width:411pt;height:352.5pt;
2101 visibility:visible;mso-wrap-style:square'>
2102 <v:imagedata src="Simple%20Magnetic_files/image018.png" o:title=""/>
2103</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=470
2104src="Simple%20Magnetic_files/image019.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2105
2106<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2107auto'>Note that every observed peak is indexed (unfortunately the peak at
2108~15.69°2&#920; is probably a contaminant – it doesn’t exactly match the two
2109calculated lines that straddle it).</p>
2110
2111<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2112auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2113style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2114style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2115the space group to <b style='mso-bidi-font-weight:normal'><span
2116style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2117mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
2118(near the bottom of the pull down); the indexing will immediately change<br>
2119<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12"
2120 o:spid="_x0000_i1088" type="#_x0000_t75" style='width:408pt;height:349.5pt;
2121 visibility:visible;mso-wrap-style:square'>
2122 <v:imagedata src="Simple%20Magnetic_files/image020.png" o:title=""/>
2123</v:shape><![endif]--><![if !vml]><img border=0 width=544 height=466
2124src="Simple%20Magnetic_files/image021.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
2125Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
2126indexed; this is likely to be a magnetic only peak as expected from an
2127antiferromagnet; there is another at ~34.4°2&#920;. Reset the space group to <b
2128style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2129mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2130minor-latin'>P m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>
2131and put the cursor on these two in turn; a popup box will tell you they are the
2132(0,1,0) and (0,1,2) reflections. The two straddling the contaminating peak are
2133the (1<span class=GramE>,0,0</span>) and (0,0,1) reflections; they may be
2134magnetically extinct. There are others that show for <span class=SpellE>Pmmm</span>
2135but vanish for <span class=SpellE>Pnma</span> and have no visible intensity. We
2136don’t know yet if they are magnetically allowed, but are zero because of the
2137magnetic moment direction.</p>
2138
2139<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2140auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2141style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2142style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
2143the space group to <b style='mso-bidi-font-weight:normal'><span
2144style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2145mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>;
2146the reflections will again be updated. Then check the box <b style='mso-bidi-font-weight:
2147normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2148minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic?</span></b>;
2149the tab will be changed showing some more options</p>
2150
2151<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2152auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2153 o:spid="_x0000_i1087" type="#_x0000_t75" style='width:405pt;height:146.25pt;
2154 visibility:visible;mso-wrap-style:square'>
2155 <v:imagedata src="Simple%20Magnetic_files/image022.png" o:title=""/>
2156</v:shape><![endif]--><![if !vml]><img border=0 width=540 height=195
2157src="Simple%20Magnetic_files/image023.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2158
2159<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2160auto'><span class=GramE>and</span> the powder indexing lines will also change
2161showing every line to be indexed for the magnetic space group “P n m a”.
2162However there are other spin selections (8 in all!) that might be possible. We
2163have to introduce some “time reversal” operations (or “spin flips”). These are
2164given by a choice of “<b style='mso-bidi-font-weight:normal'><span
2165style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2166mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2167or “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2168mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2169minor-latin'>black</span></b>” for mx, my &amp; <span class=SpellE>mz</span>
2170(the 3 mirrors in <span class=SpellE>Pnma</span>). Try them out by selecting “<b
2171style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2172mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2173minor-latin'>black</span></b>” or “<b style='mso-bidi-font-weight:normal'><span
2174style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2175mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2176for each; each time the plot will show the allowed reflections. Unfortunately
2177this is not very definitive for selecting the magnetic space group; 4 choices
2178will index the 1<sup>st</sup> line &amp; 4 will not. The allowed ones are <span
2179class=SpellE>bbb</span>, <span class=SpellE>rrr</span>, brb &amp; <span
2180class=SpellE>rbr</span> (b=black &amp; r=red). In order to reject the <span
2181class=SpellE>rrr</span> &amp; <span class=SpellE>bbb</span> choices, you have
2182to assume that the peak at ~15.69°2&#920; is a contaminant and that the two
2183reflections next to it 100 &amp; 001 are indeed absent; this leaves two
2184choices, <span class=SpellE>Pn’ma</span>’ and <span class=SpellE>Pnm’a</span>.
2185If you press the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2186style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2187mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ShowSpins</span></b></span><b
2188style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2189mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2190minor-latin'>?</span></b> <span class=GramE>button</span>, a popup window will
2191appear showing the magnetic symmetry operators with spin inversion ones in red.
2192For <span class=SpellE>Pn’ma</span>’ (e.g. <span class=SpellE>rbr</span>) the
2193operators are</p>
2194
2195<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2196auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2197 o:spid="_x0000_i1086" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2198 visibility:visible;mso-wrap-style:square'>
2199 <v:imagedata src="Simple%20Magnetic_files/image024.png" o:title=""/>
2200</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2201src="Simple%20Magnetic_files/image025.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2202
2203<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2204auto'><span class=GramE>and</span> the ones for <span class=SpellE>Pnm’a</span>
2205(e.g. brb) are</p>
2206
2207<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2208auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2209 o:spid="_x0000_i1085" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2210 visibility:visible;mso-wrap-style:square'>
2211 <v:imagedata src="Simple%20Magnetic_files/image026.png" o:title=""/>
2212</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2213src="Simple%20Magnetic_files/image027.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2214
2215<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
2216is worthwhile noticing that the inversion operator (-1) is red in the latter
2217but not in the former since an atom at an inversion center cannot have a
2218magnetic moment if there is also spin inversion. More about this later. Press <b
2219style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2220mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2221minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2222choice we have to examine what happens to the atoms for each choice. In some
2223cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2224a magnetic moment so it must be rejected. We will try this in the next step. </p>
2225
2226<h3>Step 5. Make the magnetic phase</h3>
2227
2228<p class=MsoNormal>In the previous step we did not have to resort to any doubling
2229of a cell axis to explain the suite of magnetic reflections, so the propagation
2230vector is zero (in case anyone asks!). To make the magnetic cell from the
2231chemical cell we will use the transform tool that is in GSAS-II in the General
2232tab for the chemical structure. That tab is</p>
2233
2234<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2235 id="Picture_x0020_16" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:468pt;
2236 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2237 <v:imagedata src="Simple%20Magnetic_files/image028.png" o:title=""/>
2238</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=307
2239src="Simple%20Magnetic_files/image029.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2240
2241<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2242style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2243mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2244menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2245"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2246minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2247dialog box will appear with stuff needed to effect a cell transformation.</p>
2248
2249<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2250 id="Picture_x0020_76" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
2251 height:327pt;visibility:visible;mso-wrap-style:square'>
2252 <v:imagedata src="Simple%20Magnetic_files/image030.png" o:title=""/>
2253</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
2254src="Simple%20Magnetic_files/image030.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2255
2256<p class=MsoNormal>The order of operations for the transformation is given at
2257the top of the window; the U vector permits applying an origin shift to the
2258atom coordinates before the transformation and the V vector is for an origin
2259shift after the transformation. The lattice parameters are transformed by
2260changing the metric tensor via</p>
2261
2262<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2263
2264<p class=MsoNormal><span class=GramE>g</span>’ = <span class=SpellE>gM</span></p>
2265
2266<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2267
2268<p class=MsoNormal>The atoms positions are transformed via</p>
2269
2270<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2271
2272<p class=MsoNormal>X’ = M*(X-U<span class=GramE>)+</span>V</p>
2273
2274<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2275
2276<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2277transformation matrix. The anisotropic thermal parameters are transformed via</p>
2278
2279<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2280
2281<p class=MsoNormal>U’ = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2282class=GramE>(</span>M)</p>
2283
2284<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2285
2286<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2287transformations for e.g. swapping axes. In this case we are not transforming
2288the unit cell so the matrix is just the unit matrix (ones on diagonal) and we
2289are not shifting the origin so U &amp; V are zeros. We do want the new phase to
2290be magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2291style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2292mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2293phase magnetic</span></b> button; the dialog will be redrawn</p>
2294
2295<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2296 id="Picture_x0020_77" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:274.5pt;
2297 height:324.75pt;visibility:visible;mso-wrap-style:square'>
2298 <v:imagedata src="Simple%20Magnetic_files/image031.png" o:title=""/>
2299</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=433
2300src="Simple%20Magnetic_files/image031.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
2301
2302<p class=MsoNormal>This allows one to select possible magnetic lattice
2303centering operations as given by the BNS nomenclature. This can be needed if
2304one had discovered a requirement of doubling a cell axis in the previous step (e.g.
2305a nonzero propagation vector). This is not required in this case and we are
2306using the space group (<span class=SpellE>Pnma</span>) for the magnetic cell.
2307Leave the box at the bottom about constraints checked as we want them to tie
2308the two phases together.<span style='mso-spacerun:yes'>  </span>Press <b
2309style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2310mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2311minor-latin'>Ok</span></b> to continue; a new popup will appear</p>
2312
2313<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2314 id="_x0000_i1081" type="#_x0000_t75" style='width:181.5pt;height:80.25pt;
2315 visibility:visible;mso-wrap-style:square'>
2316 <v:imagedata src="Simple%20Magnetic_files/image032.png" o:title=""/>
2317</v:shape><![endif]--><![if !vml]><img border=0 width=242 height=107
2318src="Simple%20Magnetic_files/image032.png" v:shapes="_x0000_i1081"><![endif]></span></p>
2319
2320<p class=MsoNormal>This allows one to reject certain atoms that are known to
2321not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
2322style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2323mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
2324to continue. A new phase will be created and the General tab for it will be
2325shown.</p>
2326
2327<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2328 id="_x0000_i1080" type="#_x0000_t75" style='width:468pt;height:270pt;
2329 visibility:visible;mso-wrap-style:square'>
2330 <v:imagedata src="Simple%20Magnetic_files/image033.png" o:title=""/>
2331</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
2332src="Simple%20Magnetic_files/image034.png" v:shapes="_x0000_i1080"><![endif]></span></p>
2333
2334<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
2335type is magnetic and there are magnetic spin operator selections part way down
2336the page. You also can see the <span class=SpellE>Lande</span>’ g factor can be
2337changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2338To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2339normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2340minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2341from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2342
2343<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2344 id="_x0000_i1079" type="#_x0000_t75" style='width:387.75pt;height:264.75pt;
2345 visibility:visible;mso-wrap-style:square'>
2346 <v:imagedata src="Simple%20Magnetic_files/image035.png" o:title=""/>
2347</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
2348src="Simple%20Magnetic_files/image036.png" v:shapes="_x0000_i1079"><![endif]></span></p>
2349
2350<p class=MsoNormal>This shows all the possible required constraints between the
2351chemical structure and the magnetic one. The first eight are for the <span
2352class=SpellE>Mn</span> atom; only the <span class=SpellE>Uiso</span> one is
2353probably necessary for this analysis but the others will do no harm. The last
2354three tie the lattices together. Select the <span class=SpellE><b
2355style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2356mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2357minor-latin'>Histgram</span></b></span><b style='mso-bidi-font-weight:normal'><span
2358style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2359mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/Phase</span></b>
2360tab</p>
2361
2362<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2363 id="_x0000_i1078" type="#_x0000_t75" style='width:386.25pt;height:139.5pt;
2364 visibility:visible;mso-wrap-style:square'>
2365 <v:imagedata src="Simple%20Magnetic_files/image037.png" o:title=""/>
2366</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
2367src="Simple%20Magnetic_files/image038.png" v:shapes="_x0000_i1078"><![endif]></span></p>
2368
2369<p class=MsoNormal>This gives the constraints between the two phases for scale
2370factors (e.g. phase fractions) and the size &amp; mustrain sample broadening
2371terms. NB: this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2372was modeled that way. If you want to use one of the more complex sample
2373broadening models, you will have to revisit this tab and put in the appropriate
2374entries to tie those parameters together.</p>
2375
2376<h3>Step 6. Select spin configuration</h3>
2377
2378<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2379consistent with the observed peaks; <span class=SpellE>Pn’ma</span>’ and <span
2380class=SpellE>Pnm’a</span> (there was also the possibility of <span
2381class=SpellE>Pnma</span> or <span class=SpellE>Pn’m’a</span>’ if one chose not
2382to ignore that contaminating peak at ~15.69°2&#920;). First let’s try <span
2383class=SpellE>Pnm’a</span>; select “<b style='mso-bidi-font-weight:normal'><span
2384style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2385mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2386for the middle spin selector (<b style='mso-bidi-font-weight:normal'><span
2387style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2388mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>my</span></b>);
2389the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2390normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2391minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2392tab; it will show</p>
2393
2394<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2395 id="Picture_x0020_23" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:468pt;
2396 height:111.75pt;visibility:visible;mso-wrap-style:square'>
2397 <v:imagedata src="Simple%20Magnetic_files/image039.png" o:title=""/>
2398</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
2399src="Simple%20Magnetic_files/image040.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2400
2401<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2402class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>) are grey
2403indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2404atom site in the space group <span class=SpellE>Pnm’a</span>. The site symmetry
2405is marked as -1’ indicating an inversion center with spin inversion; this
2406precludes a magnetic moment. So we need to try the other choice, <span
2407class=SpellE>Pn’ma</span>’. Return to the <b style='mso-bidi-font-weight:normal'><span
2408style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2409mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2410tab and change the <b style='mso-bidi-font-weight:normal'><span
2411style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2412mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2413<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2414mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2415minor-latin'>my</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
2416normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2417minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2418spin operators to “<b style='mso-bidi-font-weight:normal'><span
2419style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2420mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2421“<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2422mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2423minor-latin'>black</span></b>” &amp; “<b style='mso-bidi-font-weight:normal'><span
2424style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2425mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2426respectively. The tab will refresh at each change. When done it should look
2427like</p>
2428
2429<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2430 id="Picture_x0020_24" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:468pt;
2431 height:231pt;visibility:visible;mso-wrap-style:square'>
2432 <v:imagedata src="Simple%20Magnetic_files/image041.png" o:title=""/>
2433</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
2434src="Simple%20Magnetic_files/image042.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2435
2436<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pn’ma</span>’.
2437The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2438mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2439minor-latin'>Atoms</span></b> tab now shows</p>
2440
2441<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2442 id="Picture_x0020_25" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:468pt;
2443 height:121.5pt;visibility:visible;mso-wrap-style:square'>
2444 <v:imagedata src="Simple%20Magnetic_files/image043.png" o:title=""/>
2445</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
2446src="Simple%20Magnetic_files/image044.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2447
2448<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2449moment components, because the site symmetry is -1 which allows a magnetic
2450moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2451moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2452and <span class=SpellE>Pn’m’a</span>’. The latter can be rejected immediately
2453because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2454normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2455minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2456spins?</span></b> button to show the operators), leaving only <span
2457class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pn’ma</span>’.
2458Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2459the choice to <span class=SpellE>Pn’ma</span>’ (“red”, “black” &amp; “red”);
2460we’ll test <span class=SpellE>Pnma</span> later. This might be a good place to
2461save the project; I called it “<b style='mso-bidi-font-weight:normal'><span
2462style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2463mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>”.</p>
2464
2465<h3>Step 7. Solving the magnetic structure</h3>
2466
2467<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2468style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2469mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2470style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2471</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
2472
2473<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2474consider, <span class=SpellE>Pn’ma</span>’ and possibly <span class=SpellE>Pnma</span>,
2475but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2476My &amp; <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2477(the 010) is magnetic and strong, it is likely that the value of <span
2478class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2479making a ‘hold’ on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2480style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2481mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2482item from the GSAS-II tree; it will show the constraints generated when the
2483magnetic phase was made</p>
2484
2485<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2486 id="Picture_x0020_26" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:315.75pt;
2487 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2488 <v:imagedata src="Simple%20Magnetic_files/image045.png" o:title=""/>
2489</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
2490src="Simple%20Magnetic_files/image046.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2491
2492<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2493style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2494mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2495class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2496style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2497mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2498minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2499
2500<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2501 id="Picture_x0020_34" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:333pt;
2502 height:168.75pt;visibility:visible;mso-wrap-style:square'>
2503 <v:imagedata src="Simple%20Magnetic_files/image047.png" o:title=""/>
2504</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2505src="Simple%20Magnetic_files/image048.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2506
2507<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2508normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2509minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2510class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2511normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2512minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2513The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2514for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2515
2516<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2517 id="Picture_x0020_35" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:312pt;
2518 height:227.25pt;visibility:visible;mso-wrap-style:square'>
2519 <v:imagedata src="Simple%20Magnetic_files/image049.png" o:title=""/>
2520</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
2521src="Simple%20Magnetic_files/image050.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2522
2523<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2524normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2525minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2526<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2527normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2528minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2529tab; you should see</p>
2530
2531<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2532 id="Picture_x0020_37" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:366.75pt;
2533 height:75.75pt;visibility:visible;mso-wrap-style:square'>
2534 <v:imagedata src="Simple%20Magnetic_files/image051.png" o:title=""/>
2535</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2536src="Simple%20Magnetic_files/image052.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2537
2538<p class=MsoNormal>The least squares will not begin a refinement of <span
2539class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2540since either +/- values are equally possible; the result will be a singularity.
2541So these values must be offset so set them to <b style='mso-bidi-font-weight:
2542normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2543minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2544each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2545style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2546mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2547Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2548mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2549minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2550to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2551
2552<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2553 id="Picture_x0020_30" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:463.5pt;
2554 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2555 <v:imagedata src="Simple%20Magnetic_files/image053.png" o:title=""/>
2556</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2557src="Simple%20Magnetic_files/image054.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2558
2559<p class=MsoNormal>There does not appear to be any calculated magnetic
2560intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
2561shows that some intensity was obtained, but clearly not enough.</p>
2562
2563<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2564 id="Picture_x0020_31" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:463.5pt;
2565 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2566 <v:imagedata src="Simple%20Magnetic_files/image055.png" o:title=""/>
2567</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2568src="Simple%20Magnetic_files/image056.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2569
2570<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2571squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2572to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2573mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2574minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2575style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2576mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2577The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2578the low angle portion will show a much better fit.</p>
2579
2580<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2581 id="Picture_x0020_32" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:463.5pt;
2582 height:426pt;visibility:visible;mso-wrap-style:square'>
2583 <v:imagedata src="Simple%20Magnetic_files/image057.png" o:title=""/>
2584</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
2585src="Simple%20Magnetic_files/image058.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2586
2587<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2588refinement still needs to be done, we’ll do that in the next step after we test
2589the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2590style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2591mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2592minor-latin'>LaMnO3 try1</span></b>).</p>
2593
2594<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2595style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2596mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2597style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2598</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2599
2600<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2601style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2602mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2603file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2604normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2605minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2606<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2607General tab will be shown</p>
2608
2609<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2610 id="Picture_x0020_33" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:465.75pt;
2611 height:263.25pt;visibility:visible;mso-wrap-style:square'>
2612 <v:imagedata src="Simple%20Magnetic_files/image059.png" o:title=""/>
2613</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
2614src="Simple%20Magnetic_files/image060.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2615
2616<p class=MsoNormal>Now set the spin operators to all “<b style='mso-bidi-font-weight:
2617normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2618minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
2619for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2620normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2621minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2622tab</p>
2623
2624<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2625 id="Picture_x0020_18" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:464.25pt;
2626 height:93pt;visibility:visible;mso-wrap-style:square'>
2627 <v:imagedata src="Simple%20Magnetic_files/image061.png" o:title=""/>
2628</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
2629src="Simple%20Magnetic_files/image062.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2630
2631<p class=MsoNormal>Again, one can make the same argument that since the 010
2632reflection is large then <span class=GramE>My</span> should be zero. Set <span
2633class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2634"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2635minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2636class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2637"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2638minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2639then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2640"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2641minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2642hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2643mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2644minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2645style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2646mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2647minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2648style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2649mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2650from the main menu to do a Rietveld refinement. It converges to <span
2651class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pn’ma</span>’
2652model at the same step. The low angle portion of the powder pattern shows</p>
2653
2654<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2655 id="Picture_x0020_19" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:464.25pt;
2656 height:426pt;visibility:visible;mso-wrap-style:square'>
2657 <v:imagedata src="Simple%20Magnetic_files/image063.png" o:title=""/>
2658</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
2659src="Simple%20Magnetic_files/image064.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2660
2661<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2662but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2663&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2664refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2665normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2666minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2667and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2668"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2669minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2670residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2671portion will show a much better fit which is very similar, but slightly poorer
2672than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2673examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2674same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
2675need2 instances of GSAS-II running to do this)</p>
2676
2677<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2678 id="Picture_x0020_20" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:459pt;
2679 height:188.25pt;visibility:visible;mso-wrap-style:square'>
2680 <v:imagedata src="Simple%20Magnetic_files/image065.png" o:title=""/>
2681</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
2682src="Simple%20Magnetic_files/image066.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2683
2684<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2685 id="Picture_x0020_21" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:457.5pt;
2686 height:176.25pt;visibility:visible;mso-wrap-style:square'>
2687 <v:imagedata src="Simple%20Magnetic_files/image067.png" o:title=""/>
2688</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=235
2689src="Simple%20Magnetic_files/image068.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2690
2691<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
269234.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2693and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2694class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2695is selected as probably correct. NB: neither model produced any intensity for
2696the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2697contaminating phase; we can either ignore it or exclude it in the final
2698refinements.</p>
2699
2700<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
2701for LaMnO<sub>3</sub></h3>
2702
2703<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2704style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2705mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2706try1.gpx</span></b> project file which should have the <span class=SpellE>Pn’ma</span>’
2707model for the magnetic structure, and look at the powder pattern to decide how
2708to proceed to complete the refinement.</p>
2709
2710<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2711 id="Picture_x0020_38" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:454.5pt;
2712 height:396pt;visibility:visible;mso-wrap-style:square'>
2713 <v:imagedata src="Simple%20Magnetic_files/image069.png" o:title=""/>
2714</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
2715src="Simple%20Magnetic_files/image070.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2716
2717<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2718parameters and sample position need to be refined. It is important to remember
2719that if a parameter in one phase is varied then the corresponding one in the
2720other phase must also be varied, otherwise GSAS-II will report the error and
2721refuse to attempt the refinement. To set refinement of the lattice parameters,
2722bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2723"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2724minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2725phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2726style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2727mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2728cell</span></b> box for the lattice parameters. Then select <b
2729style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2730mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2731minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2732
2733<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2734 id="Picture_x0020_39" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:359.25pt;
2735 height:237.75pt;visibility:visible;mso-wrap-style:square'>
2736 <v:imagedata src="Simple%20Magnetic_files/image071.png" o:title=""/>
2737</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2738src="Simple%20Magnetic_files/image072.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2739
2740<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2741style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2742Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2743"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2744minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2745style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2746mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2747minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2748the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2749"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2750minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2751style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2752mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2753minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2754Also, it would appear that the instrument parameters do not adequately describe
2755the anisotropic broadening of the lowest angle reflection so we will need to
2756include that. Select <b style='mso-bidi-font-weight:normal'><span
2757style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2758mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2759Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2760normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2761minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2762Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2763style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2764mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2765until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
2766change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2767~6.6% with a nice clean plot</p>
2768
2769<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2770 id="Picture_x0020_40" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:465pt;
2771 height:404.25pt;visibility:visible;mso-wrap-style:square'>
2772 <v:imagedata src="Simple%20Magnetic_files/image073.png" o:title=""/>
2773</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
2774src="Simple%20Magnetic_files/image074.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2775
2776<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2777parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2778"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2779minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2780style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2781mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2782minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> </p>
2783
2784<p class=MsoNormal>Phase, double click the refine column heading and select <b
2785style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2786mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2787minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2788style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2789mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U.</span></b>
2790This will add these parameters as allowed by symmetry to the refinement. Now go
2791to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2792mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2793minor-latin'>Atoms</span></b> tab for <b style='mso-bidi-font-weight:normal'><span
2794style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2795mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
2796class=SpellE>Mn</span> O3 mag</span></b> and double click the refine tab.
2797Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2798mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2799minor-latin'>U</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2800style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2801mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
2802the <span class=SpellE>Uiso</span> for the <span class=SpellE>Mn</span> atom is
2803tied via a constraint to the <span class=SpellE>Mn</span> in the other phase.
2804Now select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2805"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2806minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b> from the <b
2807style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2808mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2809minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2810style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2811mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2812minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2813style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2814mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2815until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2816a plot that is hardly different from the previous one. If you press the ‘<b
2817style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2818mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2819minor-latin'></span></b> key with the focus on the plot, GSAS-II will show
2820the weighted difference curve below the plot</p>
2821
2822<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2823 id="Picture_x0020_41" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:461.25pt;
2824 height:395.25pt;visibility:visible;mso-wrap-style:square'>
2825 <v:imagedata src="Simple%20Magnetic_files/image075.png" o:title=""/>
2826</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
2827src="Simple%20Magnetic_files/image076.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2828
2829<p class=MsoNormal>This curve shows a couple of peaks which are from some
2830contaminating phase, but otherwise the fluctuations are mostly within 2<span
2831style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2832moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2833style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2835minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2836zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2837"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2838minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2839<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2840mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2841minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2842style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2844minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2845refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2846was a valid assumption.</p>
2847
2848<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2849
2850<p class=MsoNormal>To draw the magnetic structure select the <b
2851style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2852mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2853minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2854have a single line matching that of the Atoms table with a few extra columns.</p>
2855
2856<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2857 id="Picture_x0020_42" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:461.25pt;
2858 height:96.75pt;visibility:visible;mso-wrap-style:square'>
2859 <v:imagedata src="Simple%20Magnetic_files/image077.png" o:title=""/>
2860</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
2861src="Simple%20Magnetic_files/image078.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2862
2863<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2864
2865<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2866atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2867style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2868mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2869style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2870mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2871minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2872entries</p>
2873
2874<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2875 id="Picture_x0020_44" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:462pt;
2876 height:185.25pt;visibility:visible;mso-wrap-style:square'>
2877 <v:imagedata src="Simple%20Magnetic_files/image079.png" o:title=""/>
2878</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
2879src="Simple%20Magnetic_files/image080.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2880
2881<p class=MsoNormal>The plot will show the unit cell contents of <span
2882class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2883in layers along the b-axis with the <span class=GramE>moments</span>
2884antiparallel from one layer to the next. Some are red indicating that a spin
2885inversion operation was applied for that atom moment.</p>
2886
2887<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2888 id="Picture_x0020_45" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:457.5pt;
2889 height:384.75pt;visibility:visible;mso-wrap-style:square'>
2890 <v:imagedata src="Simple%20Magnetic_files/image081.png" o:title=""/>
2891</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
2892src="Simple%20Magnetic_files/image082.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2893
2894<p class=MsoNormal>This completes this tutorial; you can save the project if
2895you wish &amp; close GSAS-II.</p>
2896
2897<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2898
2899<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2900profoundly changed by addition of Ca in place of some of the La; in this case
2901ferromagnetic ordering apparently was obtained. This tutorial will investigate
2902that from neutron powder data collected at 50K on the same instrument as the
2903first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
2904Start GSAS-II if you have not done so already.</p>
2905
2906<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2907
2908<h3>Step 1: Read in the data file</h3>
2909
2910<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2911text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2912style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2913style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2914the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2915mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2916minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
2917to read the data file into the current GSAS-II project. This read option is set
2918to read any of the powder data formats defined for GSAS (angles in <span
2919class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
2920the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2921style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2922mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
2923format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2924style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2925mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
2926format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
2927style='mso-spacerun:yes'>  </span>In those cases, you would change the file
2928directory to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2929"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2930minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <span
2931class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2932"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2933minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
2934(angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see them.
2935Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2936minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
2937style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2938mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2939minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
2940Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
2941downloaded the exercise files (recommended), then the </span><span
2942class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2943"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2944Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
2945style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2946mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2947minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
2948style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2949entry will bring you to the location where the files have been downloaded. (It
2950is also possible to download them manually from <a
2951href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
2952In this case you will need to navigate to the download location manually.)<br>
2953For this tutorial you should see the data file in the file browser, but if
2954extensions on data files are not the expected ones, you may need to change the
2955file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
2956the desired file.</span></p>
2957
2958<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2959auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2960style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2961style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2962the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2963mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2964minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
2965mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2966minor-latin'> data</span> file in the first dialog and press <b
2967style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2968mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2969minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2970class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2971"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2972minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2973style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2974mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2975minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2976style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2977mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2978minor-latin'>Yes</span></b></span> button to proceed.</p>
2979
2980<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2981text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2982style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2983style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
2984this data file does not define an instrument parameter file, a file dialog will
2985appear for you to select the correct instrument parameter file. Select <b
2986style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2987mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2988minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
2989the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2990style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2991mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
2992class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
2993style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2994mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2995minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
2996
2997<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2998 id="Picture_x0020_27" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:195.75pt;
2999 height:207pt;visibility:visible;mso-wrap-style:square'>
3000 <v:imagedata src="Simple%20Magnetic_files/image083.png" o:title=""/>
3001</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3002src="Simple%20Magnetic_files/image084.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3003
3004<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3005plot window will show the powder pattern</p>
3006
3007<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3008 id="Picture_x0020_28" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:447pt;
3009 height:407.25pt;visibility:visible;mso-wrap-style:square'>
3010 <v:imagedata src="Simple%20Magnetic_files/image085.png" o:title=""/>
3011</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
3012src="Simple%20Magnetic_files/image086.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3013
3014<h3>Step 2: Select Limits </h3>
3015
3016<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3017data than we need, so it is helpful to cut down the range. Click on the <b
3018style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3019mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3020minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3021style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3022mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3023style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3024mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3025minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3026style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3027mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3028minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3029normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3030minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3031to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3032mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3033and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3034mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3035minor-latin'>157.5</span></b>. Notice on the plot that the limit lines have
3036moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3037peak and the red upper limit is just below that last broad hump. You may also
3038drag the limit lines to the desired location or place them by a left mouse
3039click on a data point for the lower limit or a right click on a data point for
3040the upper limit.</p>
3041
3042<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3043 id="Picture_x0020_29" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
3044 height:426pt;visibility:visible;mso-wrap-style:square'>
3045 <v:imagedata src="Simple%20Magnetic_files/image087.png" o:title=""/>
3046</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
3047src="Simple%20Magnetic_files/image088.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3048
3049<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3050La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
3051
3052<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3053text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3054style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3055style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
3056the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3057mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3058minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
3059information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3060option is set to read Crystallographic Information Files (CIF). Other submenu
3061items will read phase information in other formats.<span
3062style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
3063Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3064normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3065minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3066mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3067style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3068menu entry to open this page and downloaded the exercise files (recommended),
3069then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3070style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3071mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3072minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3073normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3074minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3075mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3076Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3077location where the files have been downloaded. (It is also possible to download
3078them manually from <a
3079href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
3080In this case you will need to navigate to the download location manually.)</span></p>
3081
3082<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3083text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3084style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3085style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
3086the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3087mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3088minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3089mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3090minor-latin'> data</span> file in the first dialog and press <b
3091style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3092mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3093minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3094class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3095"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3096minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3097style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3098mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3099minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3100style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3101mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3102minor-latin'>Yes</span></b></span> button to proceed. You will get the
3103opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3104normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3105minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3106to continue.</p>
3107
3108<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3109window; this connects the phase to the data so it can be used in subsequent</p>
3110
3111<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3112 id="Picture_x0020_46" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:210pt;
3113 height:168pt;visibility:visible;mso-wrap-style:square'>
3114 <v:imagedata src="Simple%20Magnetic_files/image089.png" o:title=""/>
3115</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3116src="Simple%20Magnetic_files/image090.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3117
3118<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3119style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3120mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3121minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3122style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3123mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3124The General tab for the phase is shown next<br>
3125<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3126 o:spid="_x0000_i1051" type="#_x0000_t75" style='width:448.5pt;height:228pt;
3127 visibility:visible;mso-wrap-style:square'>
3128 <v:imagedata src="Simple%20Magnetic_files/image091.png" o:title=""/>
3129</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
3130src="Simple%20Magnetic_files/image092.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3131
3132<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3133the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3134is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3135this case just as well as the standard setting so we can proceed without any
3136concern.</p>
3137
3138<h3>Step 4. Check powder pattern indexing</h3>
3139
3140<p class=MsoNormal>Here the objective is to determine how the reflection
3141positions generated from the chemical (“nuclear”) crystal structure lattice
3142match up with the peaks observed for this antiferromagnet. </p>
3143
3144<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3145style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3146mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3147List</span></b> from the tree entries under the histogram (begins with PWDR);
3148the Indexing controls will be shown<br>
3149<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3150 o:spid="_x0000_i1050" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3151 visibility:visible;mso-wrap-style:square'>
3152 <v:imagedata src="Simple%20Magnetic_files/image093.png" o:title=""/>
3153</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3154src="Simple%20Magnetic_files/image094.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3155
3156<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3157can be use lattice parameters &amp; space groups to generate expected
3158reflection positions to check against the peaks in the powder pattern. Do <b
3159style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3160mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3161minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3162selection box will appear with only one choice. This was taken from the Phases
3163present in this project; there could be more than one depending on what you
3164loaded/created earlier. The <b style='mso-bidi-font-weight:normal'><span
3165style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3166mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
3167menu item allows you to get lattice information from any one of the other phase
3168containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
3169style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3170mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3171and the Indexing controls will be change</p>
3172
3173<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3174style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49"
3175 o:spid="_x0000_i1049" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3176 visibility:visible;mso-wrap-style:square'>
3177 <v:imagedata src="Simple%20Magnetic_files/image095.png" o:title=""/>
3178</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3179src="Simple%20Magnetic_files/image096.png" v:shapes="Picture_x0020_49"><![endif]></span><br
3180style='mso-special-character:line-break'>
3181<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3182<![endif]></p>
3183
3184<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
3185LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span>
3186file. Note that the space group is set to that of the <span class=SpellE>Bravais</span>
3187lattice (P m <span class=SpellE>m</span> m) and not the space group for LaCaMnO<sub>3</sub>
3188(P b n m).</p>
3189
3190<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Press
3191the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3192mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3193minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
3194after a short pause (while reflections are generated), the plot will show the
3195calculated reflection line positions. Zoom in on the lowest part of the pattern
3196to see details of the indexing<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
3197 id="Picture_x0020_50" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:465.75pt;
3198 height:327pt;visibility:visible;mso-wrap-style:square'>
3199 <v:imagedata src="Simple%20Magnetic_files/image097.png" o:title=""/>
3200</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=436
3201src="Simple%20Magnetic_files/image098.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
3202
3203<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
3204that almost every observed peak is indexed; even the two weak peaks that are on
3205either side of the 1<sup>st</sup> strong peak. More about those later. There is
3206also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &amp;
320767.4°2&#920;); probably some contaminating minor phase. We’ll have to ignore
3208them. Change the space group to <span class=SpellE>Pbnm</span>; the indexing
3209will change.</p>
3210
3211<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3212 id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468.75pt;
3213 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3214 <v:imagedata src="Simple%20Magnetic_files/image099.png" o:title=""/>
3215</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3216src="Simple%20Magnetic_files/image100.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3217Then check the box <b style='mso-bidi-font-weight:normal'><span
3218style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3219mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3220class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3221the tab will be changed showing some more options</p>
3222
3223<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3224style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3225 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:467.25pt;height:149.25pt;
3226 visibility:visible;mso-wrap-style:square'>
3227 <v:imagedata src="Simple%20Magnetic_files/image101.png" o:title=""/>
3228</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
3229src="Simple%20Magnetic_files/image102.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3230
3231<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3232the sample is ferromagnetic, all the magnetic scattering could be expected to
3233coincide with the scattering from the chemical cell. There are no extra
3234reflections; making it difficult to discern which spin configuration is
3235appropriate without knowing the scattering from the chemical cell. Changing the
3236spins will cause the lowest index lines to be extinct (as antiferromagnetic
3237selections are made); these can be seen by moving the lower limit to below
323810°2&#920;. The problem is that they may have no intensity because of the
3239moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> &#8800;
32400, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
3241allowed by the magnetic symmetry. Thus, we will have to defer this testing
3242until after we have a computed pattern from the chemical cell and can compute
3243some trial patterns from the magnetic cell.</p>
3244
3245<h3>Step 5. Make the magnetic phase</h3>
3246
3247<p class=MsoNormal>In the previous step we did not have to resort to any
3248doubling of a cell axis to explain the suite of magnetic reflections, so the propagation
3249vector is zero (in case anyone asks!). To make the magnetic cell from the
3250chemical cell we will use the transform tool that is in GSAS-II in the General
3251tab for the chemical structure. That tab is</p>
3252
3253<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3254style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3255 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:467.25pt;height:206.25pt;
3256 visibility:visible;mso-wrap-style:square'>
3257 <v:imagedata src="Simple%20Magnetic_files/image103.png" o:title=""/>
3258</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
3259src="Simple%20Magnetic_files/image104.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3260
3261<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3262style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3263mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3264menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3265"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3266minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3267dialog box will appear with stuff needed to effect a cell transformation.</p>
3268
3269<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3270style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78"
3271 o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:327pt;
3272 visibility:visible;mso-wrap-style:square'>
3273 <v:imagedata src="Simple%20Magnetic_files/image105.png" o:title=""/>
3274</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
3275src="Simple%20Magnetic_files/image105.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
3276
3277<p class=MsoNormal>The order of operations for the transformation is given at
3278the top of the window; this was described in the 1<sup>st</sup> part of this
3279tutorial. We do want the new phase to be magnetic so press the <b
3280style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3281mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3282minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
3283redrawn</p>
3284
3285<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3286style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79"
3287 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:212.25pt;height:252.75pt;
3288 visibility:visible;mso-wrap-style:square'>
3289 <v:imagedata src="Simple%20Magnetic_files/image106.png" o:title=""/>
3290</v:shape><![endif]--><![if !vml]><img border=0 width=283 height=337
3291src="Simple%20Magnetic_files/image106.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
3292
3293<p class=MsoNormal>This allows one to select possible magnetic lattice
3294centering operations as given by the BNS nomenclature. This can be needed if
3295one had discovered a requirement of doubling a cell axis in the previous step
3296(e.g. a nonzero propagation vector). This is not required in this case and we
3297are using the same nonstandard space group (<span class=SpellE>Pnma</span>) for
3298the magnetic cell that is used for the chemical cell. Leave the box at the
3299bottom about constraints checked as we want them to tie the two phases
3300together.<span style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:
3301normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3302minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3303to continue; a new popup will appear</p>
3304
3305<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3306style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56"
3307 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:147pt;height:65.25pt;
3308 visibility:visible;mso-wrap-style:square'>
3309 <v:imagedata src="Simple%20Magnetic_files/image107.png" o:title=""/>
3310</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
3311src="Simple%20Magnetic_files/image108.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
3312
3313<p class=MsoNormal>This allows one to reject certain atoms that are known to
3314not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3315style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3316mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3317to continue. A new phase will be created and the General tab for it will be
3318shown.</p>
3319
3320<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3321style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3322 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:464.25pt;height:273.75pt;
3323 visibility:visible;mso-wrap-style:square'>
3324 <v:imagedata src="Simple%20Magnetic_files/image109.png" o:title=""/>
3325</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
3326src="Simple%20Magnetic_files/image110.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3327
3328<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
3329type is magnetic and there are magnetic spin operator selections part way down
3330the page; they are all “black”. You also can see the <span class=SpellE>Lande</span>’
3331g factor can be changed if needed and the phase only contains the <span
3332class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3333built linking the two phases together. Look at Constraints if you wish to see
3334them.</p>
3335
3336<h3>Step 6. Select spin configuration</h3>
3337
3338<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3339the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3340mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3341minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3342are shown</p>
3343
3344<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3345style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3346 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468.75pt;height:107.25pt;
3347 visibility:visible;mso-wrap-style:square'>
3348 <v:imagedata src="Simple%20Magnetic_files/image111.png" o:title=""/>
3349</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
3350src="Simple%20Magnetic_files/image112.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3351
3352<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3353that <span class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span> are
3354shown with 0.0 for each and the site symmetry is “-1”; an inversion with no
3355spin flip allows the site to have a magnetic moment. So the all “black”
3356configuration is possible on the basis of the <span class=SpellE>Mn</span> site
3357symmetry. If you make one of the spin operators “<b style='mso-bidi-font-weight:
3358normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3359minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3360(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3361mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3362minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3363style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3364mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3365class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3366the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3367that the inversion operation (#5) also has a spin inversion. This spin
3368arrangement wouldn’t allow the <span class=SpellE>Mn</span> to have a moment so
3369it must be rejected.</p>
3370
3371<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3372style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3373 id="Picture_x0020_60" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:240pt;
3374 height:199.5pt;visibility:visible;mso-wrap-style:square'>
3375 <v:imagedata src="Simple%20Magnetic_files/image113.png" o:title=""/>
3376</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3377src="Simple%20Magnetic_files/image114.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3378
3379<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3380<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3381mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3382minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3383&amp; <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3384nonzero value.</p>
3385
3386<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3387style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3388 o:spid="_x0000_i1038" type="#_x0000_t75" style='width:475.5pt;height:99.75pt;
3389 visibility:visible;mso-wrap-style:square'>
3390 <v:imagedata src="Simple%20Magnetic_files/image115.png" o:title=""/>
3391</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
3392src="Simple%20Magnetic_files/image116.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3393
3394<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3395you try other spin configurations this way, you will quickly see that an odd
3396number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3397centers with spin flips and all must be rejected on that basis leaving only
3398configurations with an even number of spin flips (e.g. “<span class=SpellE>bbb</span>”,
3399“<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>” and “<span
3400class=SpellE>brr</span>”) for which the inversion center does not have a spin
3401flip and thus can carry a magnetic moment. We will have to test each in turn,
3402moreover the moment direction also needs to be established (e.g. values of <span
3403class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>).</p>
3404
3405<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
3406
3407<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3408of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3409and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3410behavior if any are started at zero. So we must begin any test refinement with
3411nonzero moment components. We may discover later that some moment component is
3412nearly zero; it can then be set to zero and a hold placed on that value to
3413avoid the singularity. We will need to test each spin configuration in turn
3414&amp; then compare them to find the best one. To proceed select the <span
3415class=SpellE>the</span> magnetic phase and set the spins to “<span
3416class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3417"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3418minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span>” (i.e. all “<b
3419style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3420mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3421minor-latin'>black</span></b>”). Then select the <b style='mso-bidi-font-weight:
3422normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3423minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3424tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3425"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3426minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3427class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3428"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3429minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>, <b
3430style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3432minor-latin'>My</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
3433normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3434minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3435this provides a suitable starting point. The default refinement is just scale
3436factor &amp; background; do <b style='mso-bidi-font-weight:normal'><span
3437style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3438mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3439It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3440will look like</p>
3441
3442<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3443style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3444 o:spid="_x0000_i1037" type="#_x0000_t75" style='width:519pt;height:364.5pt;
3445 visibility:visible;mso-wrap-style:square'>
3446 <v:imagedata src="Simple%20Magnetic_files/image117.png" o:title=""/>
3447</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
3448src="Simple%20Magnetic_files/image118.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3449
3450<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3451there is intensity mismatches at low angles because the magnetic structure is
3452incorrect, but there is also misfits due to peak position errors. We can refine
3453lattice parameters and sample position to address this. Select each phase in
3454turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3455"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3456minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3457<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3458mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3459minor-latin'>General</span></b> tab for each; the constraints connecting them
3460were built earlier by the Transform operation in GSAS-II. Next select <b
3461style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3462mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3463minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3464normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3465minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3466entry and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3467"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3468minor-latin;mso-bidi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span></span></b>
3469and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3470mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3471minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for
3472refinement; change <b style='mso-bidi-font-weight:normal'><span
3473style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3474mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
3475radius</span></b> to <b style='mso-bidi-font-weight:normal'><span
3476style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3477mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
3478so the result is in microns. Now do <b style='mso-bidi-font-weight:normal'><span
3479style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3480mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3481again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3482style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3483mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3484minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3485normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3486minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3487Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3488name it <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3489mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3490minor-latin'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3491class=SpellE>gpx</span> is assumed &amp; the ‘<span class=SpellE>bbb</span>’
3492refers to the <span class=SpellE>all black</span> configuration which we will
3493test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3494the spin configurations.</p>
3495
3496<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3497style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3498mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3499style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3500</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3501configuration – <span class=SpellE>Pbnm</span></h4>
3502
3503<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3504magnetic moment components to obtain the optimal values for the spin
3505configuration and thus the best fit. Select the magnetic phase and go to the <b
3506style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3507mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3508minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3509and select ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
3510"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3511minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’ from the popup
3512dialog. It should look like</p>
3513
3514<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3515 id="Picture_x0020_63" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
3516 height:89.25pt;visibility:visible;mso-wrap-style:square'>
3517 <v:imagedata src="Simple%20Magnetic_files/image119.png" o:title=""/>
3518</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
3519src="Simple%20Magnetic_files/image120.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3520
3521<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3522style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3523mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3524from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3525and still a poor fit for the low angle reflections</p>
3526
3527<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3528 id="Picture_x0020_65" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468.75pt;
3529 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3530 <v:imagedata src="Simple%20Magnetic_files/image121.png" o:title=""/>
3531</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3532src="Simple%20Magnetic_files/image122.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3533
3534<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3535are</p>
3536
3537<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3538 id="Picture_x0020_66" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:471pt;
3539 height:92.25pt;visibility:visible;mso-wrap-style:square'>
3540 <v:imagedata src="Simple%20Magnetic_files/image123.png" o:title=""/>
3541</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=123
3542src="Simple%20Magnetic_files/image124.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3543
3544<p class=MsoNormal>So we test the next possibility.</p>
3545
3546<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3547style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3548mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3549style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3550</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3551configuration – <span class=SpellE>Pb’n’m</span></h4>
3552
3553<p class=MsoNormal>Since we want to be able to compare results, start a new
3554GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3555style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3556mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3557project. Immediately do a <b style='mso-bidi-font-weight:normal'><span
3558style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3559mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save Project
3560as…</span></b> and name it <b style='mso-bidi-font-weight:normal'><span
3561style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3562mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
3563class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3564then your reference starting structure will be lost!). Then select the magnetic
3565phase and the General tab is displayed. Set the spin configuration to “<b
3566style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3567mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3568minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3569style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3570mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3571<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3572style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3573mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”.
3574Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3575"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3576minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3577style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3578mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3579minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3580style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3581mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3582then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3583mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3584minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3585<span class=SpellE>Rwp</span> ~8.0% which is much better than the “<span
3586class=SpellE>bbb</span>” spin configuration and the plot gives a far better fit
3587to the low angle peaks</p>
3588
3589<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3590 id="Picture_x0020_67" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:472.5pt;
3591 height:331.5pt;visibility:visible;mso-wrap-style:square'>
3592 <v:imagedata src="Simple%20Magnetic_files/image125.png" o:title=""/>
3593</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=442
3594src="Simple%20Magnetic_files/image126.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3595
3596<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3597style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3598mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3599tab shows a very strong <span class=SpellE>Mz</span> component <span
3600class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3601class=SpellE>Mn</span> with the other two components near zero.</p>
3602
3603<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3604 id="Picture_x0020_68" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:472.5pt;
3605 height:88.5pt;visibility:visible;mso-wrap-style:square'>
3606 <v:imagedata src="Simple%20Magnetic_files/image127.png" o:title=""/>
3607</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
3608src="Simple%20Magnetic_files/image128.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3609
3610<p class=MsoNormal>Let’s test the next one.</p>
3611
3612<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3613style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3614mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3615style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3616</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3617configuration – <span class=SpellE>Pb’nm</span>’</h4>
3618
3619<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3620
3621<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3622style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3623mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3624minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3625normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3626minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3627project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3628the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3629mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3630minor-latin'>LaCaMnO3 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3631the magnetic phase and the General tab is displayed. Set the spin configuration
3632to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3633mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3634minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3635style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3636mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
3637<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3638style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3639mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3640Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3641"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3642minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3643style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3644mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3645minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3646style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3647mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3648then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3649mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3650minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3651poorer (<span class=SpellE>Rwp</span> ~8.2%) than the “<span class=SpellE>rrb</span>”
3652model. The plot is very similar</p>
3653
3654<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3655 id="Picture_x0020_69" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:471.75pt;
3656 height:330.75pt;visibility:visible;mso-wrap-style:square'>
3657 <v:imagedata src="Simple%20Magnetic_files/image129.png" o:title=""/>
3658</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
3659src="Simple%20Magnetic_files/image130.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3660
3661<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3662style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3663mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3664display shows a strong <span class=GramE>My</span> moment component with <span
3665class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> small</p>
3666
3667<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3668 id="Picture_x0020_70" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:472.5pt;
3669 height:94.5pt;visibility:visible;mso-wrap-style:square'>
3670 <v:imagedata src="Simple%20Magnetic_files/image131.png" o:title=""/>
3671</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
3672src="Simple%20Magnetic_files/image132.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3673
3674<p class=MsoNormal>We should now check the last spin configuration.</p>
3675
3676<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3677style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3678mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3679style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3680</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3681configuration – <span class=SpellE>Pbn’m</span>’</h4>
3682
3683<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3684style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3686minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3687normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3688minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3689project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3690the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3692minor-latin'>LaCaMnO3 <span class=SpellE>brr.gpx</span></span></b>. Then select
3693the magnetic phase and the General tab is displayed. Set the spin configuration
3694to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3695mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3696minor-latin'>black</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3697style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3698mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3699<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3700style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3701mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3702Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3703"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3704minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3705style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3706mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3707minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3708style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3709mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3710then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3711mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3712minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3713the “<span class=SpellE>rrb</span>” model (Rwp~8.0%) but better than the “<span
3714class=SpellE>rbr</span>” one. The plot is very similar</p>
3715
3716<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3717 id="Picture_x0020_71" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:474.75pt;
3718 height:333pt;visibility:visible;mso-wrap-style:square'>
3719 <v:imagedata src="Simple%20Magnetic_files/image133.png" o:title=""/>
3720</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
3721src="Simple%20Magnetic_files/image134.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3722
3723<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3724class=SpellE>Mx</span> moment component with My &amp; <span class=SpellE>Mz</span>
3725small.</p>
3726
3727<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3728 id="Picture_x0020_72" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:477pt;
3729 height:81pt;visibility:visible;mso-wrap-style:square'>
3730 <v:imagedata src="Simple%20Magnetic_files/image135.png" o:title=""/>
3731</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
3732src="Simple%20Magnetic_files/image136.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3733
3734<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3735
3736<p class=MsoNormal>Clearly the “<span class=SpellE>bbb</span>” configuration is
3737not correct, but which one of the other three is difficult to choose at
3738present. Let’s complete the refinement on each one and see where that leads.
3739All that is required is to add the remaining atom parameters (<b
3740style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3741mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3742minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
3743style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3744mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
3745For each of the “<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>”
3746and “<span class=SpellE>brr</span>” models go to each phase <b
3747style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3748mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3749minor-latin'>Atoms</span></b> tab and change the refinement flags to <b
3750style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3751mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3752minor-latin'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3753normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3754minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3755for the magnetic ones. Also make the number of <b style='mso-bidi-font-weight:
3756normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3757minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
3758terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3759mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3760minor-latin'>6</span></b> for each; that will provide slight improvement as
3761well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3762"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3763minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for
3764each one. After several cycles of refinement I find the “<span class=SpellE>rrb</span>”
3765model <span class=SpellE>Rwp</span>=7.615%, the “<span class=SpellE>rbr</span>”
3766model <span class=SpellE>Rwp</span>=7.716% and the “<span class=SpellE>brr</span>”
3767model <span class=SpellE>Rwp</span>=7.591%.</p>
3768
3769<p class=MsoNormal>Finally, if one examines the Atom tabs for the “<span
3770class=SpellE>rrb</span>” and “<span class=SpellE>brr</span>’ models, the <span
3771class=GramE>My</span> component of the magnetic moment is quite close to zero
3772(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
3773style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3774mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3775minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <b
3776style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3777mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3778minor-latin'>Constraints</span></b> for each as well to keep them at zero.
3779Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3780mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3781minor-latin'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3782for the “<span class=SpellE>rrb</span>” model and <span class=SpellE>Rwp</span>=7.558%
3783for the “<span class=SpellE>brr</span>” model indicating a slight preference
3784for the latter. A very close look at the peak at 32.7°2&#920; gives some
3785indication of where this small difference in residual comes from (“<span
3786class=SpellE>rrb</span>” on left &amp; “<span class=SpellE>brr</span>” on
3787right).The plots are the square root of intensity and the weighted difference
3788is shown below. </p>
3789
3790<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3791 id="Picture_x0020_73" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:237.75pt;
3792 height:510.75pt;visibility:visible;mso-wrap-style:square'>
3793 <v:imagedata src="Simple%20Magnetic_files/image137.png" o:title=""/>
3794</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=681
3795src="Simple%20Magnetic_files/image138.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3796 id="Picture_x0020_74" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:239.25pt;
3797 height:510pt;visibility:visible;mso-wrap-style:square'>
3798 <v:imagedata src="Simple%20Magnetic_files/image139.png" o:title=""/>
3799</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3800src="Simple%20Magnetic_files/image140.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3801
3802<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3803&amp; 020 for the “<span class=SpellE>rrb</span>” model; for the “<span
3804class=SpellE>brr</span>” model the 200 is absent. This extra reflection makes a
3805contribution to the profile for “<span class=SpellE>rrb</span>” that makes the
3806fit slightly worse than for the “<span class=SpellE>brr</span>” model. Thus,
3807the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3808as <span class=SpellE>Pbn’m</span>’ (not <span class=SpellE>Pb’n’m</span>). The
3809structure looks like</p>
3810
3811<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3812 id="Picture_x0020_75" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:474pt;
3813 height:501.75pt;visibility:visible;mso-wrap-style:square'>
3814 <v:imagedata src="Simple%20Magnetic_files/image141.png" o:title=""/>
3815</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
3816src="Simple%20Magnetic_files/image142.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3817
3818<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3819arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3820=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3821x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3822slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3823put any calculated intensity into the 1<sup>st</sup> weak peak (101 &amp; 011)
3824at 19.82°2&#920; thus confirming that the canting is apparently real.</p>
3825
3826<p class=MsoNormal>This completes the “simple magnetic structure” tutorials.</p>
3827
3828<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3829
3830<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3831
3832</div>
3833
3834</body>
3835
3836</html>
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